Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52947
Common Name:	Aldicarb
Systematic Name:	2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine
RefMet Name:	Aldicarb
Synonyms:	2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime; 2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime; 2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim; Aldicarb; aldicarbe [PubChem Synonyms]
Exact Mass:	190.0776 (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:	C7H14N2O2S
InChIKey:	QGLZXHRNAYXIBU-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Oxime carbamates [C0004752]
ClassyFire direct parent:	Oxime carbamates [C0004752]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)(C=NOC(=O)NC)SC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9570071
CHEBI ID:	2555
HMDB ID:	HMDB0248124
KEGG ID:	C11015
EPA CompTox DB:	DTXCID1039
Plant Metabolite Hub(Pmhub):	MS000022066

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