Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60919
Common Name:	N,N-dimethyl-4-nitrosoaniline
Systematic Name:	N,N-dimethyl-4-nitrosoaniline
RefMet Name:	N,N-Dimethyl-4-nitrosoaniline
Synonyms:	4-(Dimethylamino)nitrosobenzene; 4-Nitroso-N,N-dimethylaniline; 4-Nitrosodimethylaniline; Dimethyl(p-nitrosophenyl)amine; Dimethyl-p-nitrosoaniline; N,N-Dimethyl-4-nitrosoaniline; N,N-Dimethyl-p-nitrosoaniline; N,N-dimethyl-4-nitrosoaniline; NDMA; Paranitrosodimethylanilide; p-(Dimethylamino)nitrosobenzene; p-(N,N-Dimethylamino)nitrosobenzene; p-Nitroso dimethylaniline; p-Nitroso-N,N-dimethylaniline; p-Nitrosodimethylanilide [PubChem Synonyms]
Exact Mass:	150.0793 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H10N2O
InChIKey:	CMEWLCATCRTSGF-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Dialkylarylamines [C0003901]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)c1ccc(cc1)N=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	8749
CHEBI ID:	59990
HMDB ID:	HMDB0255256
MetaCyc ID:	CPD-12424
Plant Metabolite Hub(Pmhub):	MS000027349

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y