CID 13536

Methyl propiolate

Structural Information

Molecular Formula

C₄H₄O₂

SMILES

COC(=O)C#C

InChI

InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3

InChIKey

IMAKHNTVDGLIRY-UHFFFAOYSA-N

Compound name

methyl prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 57
References: 7109
Patents: 84.021126 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	85.028402	111.4
[M+Na]+	107.01034	122.0
[M-H]-	83.013850	111.8
[M+NH4]+	102.05495	133.0
[M+K]+	122.98428	121.8
[M+H-H2O]+	67.018386	101.7
[M+HCOO]-	129.01933	130.2
[M+CH3COO]-	143.03498	172.8
[M+Na-2H]-	104.99579	118.0
[M]+	84.020577	107.6
[M]-	84.021675	107.6

Literature stripe

literature stripe

Patent stripe

patents stripe