Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39043
Common Name:	2-Propyn-1-al
Systematic Name:	prop-2-ynal
RefMet Name:	2-Propyn-1-al
Synonyms:	[PubChem Synonyms]
Exact Mass:	54.0106 (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:	C3H2O
InChIKey:	IJNJLGFTSIAHEA-UHFFFAOYSA-N
ClassyFire superclass:	Carbides [C0004469]
ClassyFire class:	Acetylides [C0004478]
ClassyFire subclass:	Acetylides [C0004478]
ClassyFire direct parent:	Aliphatic acyclic compounds
SMILES:	C#CC=O
Studies:	Available studies (via RefMet name)

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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