Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206929
Common Name:	Cymoxanil
Systematic Name:	(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
RefMet Name:	Cymoxanil
Synonyms:	[PubChem Synonyms]
Exact Mass:	198.0753 (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:	C7H10N4O3
InChIKey:	XERJKGMBORTKEO-VZUCSPMQSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Oximes
ClassyFire direct parent:	Oxime ethers
Massbank MS spectra:	View MS spectra
SMILES:	CCNC(=O)NC(=O)/C(=N/OC)/C#N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5364079
EPA CompTox DB:	DTXCID4012358

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.