Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45793
Common Name:	2-Methoxy-3-(1-methylpropyl)pyrazine
Systematic Name:	2-(butan-2-yl)-3-methoxypyrazine
Synonyms:	[PubChem Synonyms]
Exact Mass:	166.1106 (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:	C9H14N2O
InChIKey:	QMQDJVIJVPEQHE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrazines [C0000067]
ClassyFire direct parent:	Methoxypyrazines [C0002563]
SMILES:	CCC(C)c1c(nccn1)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	520098
HMDB ID:	HMDB0032933
Chemspider ID:	453664
Plant Metabolite Hub(Pmhub):	MS000006879

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