Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45914
Common Name:	2-(Methylthio)pyrazine
Systematic Name:	2-(methylsulfanyl)pyrazine
RefMet Name:	2-(Methylthio)pyrazine
Synonyms:	[PubChem Synonyms]
Exact Mass:	126.0252 (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:	C5H6N2S
InChIKey:	KBPBOWBQRUXMFV-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Thioethers [C0001202]
ClassyFire subclass:	Aryl thioethers [C0004631]
ClassyFire direct parent:	Aryl thioethers [C0004631]
SMILES:	CSc1cnccn1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	519907
HMDB ID:	HMDB0033152
Chemspider ID:	453496

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