Name,Synonym,Synonym2,IUPAC_Name,InChI,InChIKey,SMILES,PubChem_CID,DOI,LCMSMS,LCMSMS_Method,LCMSMS_DOI,GCMS,GCMS_Method,GCMS_DOI,NMR_Type,NMR_Shifts,NMR_Method,NMR_DOI,NMR_Type,NMR_Shifts,NMR_Method,NMR_DOI,IR,IR_DOI
"N-(1,3-dimethylbutyl)-N'-phenyl-p-phenylenediamine quinone",6PPD-quinone,,"2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione","InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3",UBMGKRIXKUIXFQ-UHFFFAOYSA-N,CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2,154926030,10.1126/science.abd6951|10.1021/acs.est.1c07451,299|241|215|187,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,213|255|298,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,1H NMR,"8.25 (s, 1H), 7.42 (t, J = 7.7 Hz, 2H), 7.27 (d, J = 7.7 Hz, 2H), 7.23 (t, J = 7.7 Hz, 1H), 6.41 (d, J = 7.5 Hz, 1H), 5.99 (s, 1H), 5.45 (s, 1H), 3.57 (m, 1H), 1.69 (m, 1H), 1.55 (dt, J = 14.1, 7.1 Hz, 1H), 1.40 (dt, J = 14.1, 7.1 Hz, 1H), 1.24 (d, J = 6.4 Hz, 3H), 0.95 (d, J = 6.6 Hz, 3H), 0.92 (d, J = 6.6 Hz, 3H)","1H NMR (500 MHz, CDCl3)",10.1021/acs.est.1c07451|10.26434/chemrxiv.13698985.v13698981,13C NMR,"180.1, 178.5, 149.6, 147.7, 137.4, 129.7, 126.1, 122.8, 95.7, 92.8, 46.8, 45.6, 25.1, 22.6, 20.1","13C NMR (125 MHz, CDCl3)",10.1021/acs.est.1c07451|10.26434/chemrxiv.13698985.v13698981,"3263, 3227, 2953, 1638, 1556, 1486, 1442, 1355, 1290, 1263, 1209, 1161, 1124, 1078, 1026, 978, 919, 886, 860, 826, 813, 763, 727, 693, 601, 574, 550, 542, 534",10.1021/acs.est.1c07451|10.26434/chemrxiv.13698985.v13698981
"N-(1,3-dimethylbutyl)-N'-phenyl-p-phenylenediamine",6PPD,,"4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine","InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3",ZZMVLMVFYMGSMY-UHFFFAOYSA-N,CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2,13101,10.1126/science.abd6951|10.1021/acs.est.1c07451,269|184|107|93,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,105|211|268,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
"2,4,6-tris[bis(methoxymethyl)-amino]-1,3,5-triazine",HMMM,hexa(methoxymethyl) melamine,"2-N,2-N,4-N,4-N,6-N,6-N-hexakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine","InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3",BNCADMBVWNPPIZ-UHFFFAOYSA-N,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,62479,10.1021/acs.est.1c07451,391|359|283|177,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,163|177|267,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
"1,3-diphenylguanidine",DPG,,"1,2-diphenylguanidine","InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)",OWRCNXZUPFZXOS-UHFFFAOYSA-N,C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N,7594,10.1021/acs.est.1c07451,212|77|119|94,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,77|93|211,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
"1,3-dicyclohexylurea",DCU,,"1,3-dicyclohexylurea","InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)",ADFXKUOMJKEIND-UHFFFAOYSA-N,C1CCC(CC1)NC(=O)NC2CCCCC2,4277,10.1021/acs.est.1c07451,225|55|61|83,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,99|143|224,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
1-cyclohexyl-3-phenylurea,CPU,,1-cyclohexyl-3-phenylurea,"InChI=1S/C13H18N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H2,14,15,16)",WPLYTRWMCWBZEN-UHFFFAOYSA-N,C1CCC(CC1)NC(=O)NC2=CC=CC=C2,13451,10.1021/acs.est.1c07451,219|94|77|55,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,93|218,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
"1,3-diethyl-1,3-diphenylurea",D-DPU,,"1,3-diethyl-1,3-diphenylurea","InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3",PZIMIYVOZBTARW-UHFFFAOYSA-N,CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2,6828,10.1021/acs.est.1c07451,269|120|77|92,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,120|148|268,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
"3-cyclohexyl-1,1-dimethylurea",C-DMU,,"3-cyclohexyl-1,1-dimethylurea","InChI=1S/C9H18N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,10,12)",PZWXYRDNQYUIIU-UHFFFAOYSA-N,CN(C)C(=O)NC1CCCCC1,4594662,10.1021/acs.est.1c07451,171|89|72|55,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,72|170|98,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
"N,N-dicyclohexylmethylamine",M-DCA,,N-cyclohexyl-N-methylcyclohexanamine,"InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3",GSCCALZHGUWNJW-UHFFFAOYSA-N,CN(C1CCCCC1)C2CCCCC2,24210,10.1021/acs.est.1c07451,196|55|83,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,56|138|181,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
"N-cyclohexyl-1,3-benzothiazol-2-amine",NCBA,,"N-cyclohexyl-1,3-benzothiazol-2-amine","InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)",UPWPIFMHSFSVLE-UHFFFAOYSA-N,C1CCC(CC1)NC2=NC3=CC=CC=C3S2,591790,10.1021/acs.est.1c07451,233|151|124|109,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,123|150|232,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
2-morpholin-4-yl-Benzothiazole,24MoBT,,"4-(1,3-benzothiazol-2-yl)morpholine","InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2",VVUVJGRVEYHIHC-UHFFFAOYSA-N,C1COCCN1C2=NC3=CC=CC=C3S2,77901,10.1021/acs.est.1c07451,220.6|177|150|136,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,163|135|220,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
2-aminobenzothiazole,2-ABT,,"1,3-benzothiazol-2-amine","InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",UHGULLIUJBCTEF-UHFFFAOYSA-N,C1=CC=C2C(=C1)N=C(S2)N,8706,10.1021/acs.est.1c07451,151|109|124|80,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,96|123|150,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
2-hydroxybenzothiazole,2-OHBT,,"3H-1,3-benzothiazol-2-one","InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",YEDUAINPPJYDJZ-UHFFFAOYSA-N,C1=CC=C2C(=C1)NC(=O)S2,13625,10.1021/acs.est.1c07451,152|119|109|80,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,96|123|151,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
2-(methylthio)benzothiazole,2-MTBT,,"2-methylsulfanyl-1,3-benzothiazole","InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3",UTBVIMLZIRIFFR-UHFFFAOYSA-N,CSC1=NC2=CC=CC=C2S1,11989,10.1021/acs.est.1c07451,182|167|123|109,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,108|148|181,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
5-methyl-1H-benzotriazole,5-MBTR,,5-methyl-2H-benzotriazole,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,CC1=CC2=NNN=C2C=C1,8705,10.1021/acs.est.1c07451,134|106|79|77,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,77|104|133,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,
1H-benzotriazole,BTR,,2H-benzotriazole,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,C1=CC2=NNN=C2C=C1,7220,10.1021/acs.est.1c07451,120|65|39,SCIEX Triple Quad 6500+ LC-ESI-MS/MS; ESI+; MRM,10.1021/acs.est.1c07451,64|91|119,Pyrolysis GCMS; QP2010 Plus GC-MS (Shimadzu); EI (70eV); mz 40-600,10.1021/acs.est.1c07451,,,,,,,,,,