CID 68535

2-butynoic acid

Structural Information

Molecular Formula

C₄H₄O₂

SMILES

CC#CC(=O)O

InChI

InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)

InChIKey

LUEHNHVFDCZTGL-UHFFFAOYSA-N

Compound name

but-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 19
References: 4762
Patents: 84.021126 Da
Monoisotopic Mass: 0.8
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	113.8
[M+Na]+	107.01034	124.1
[M+NH4]+	102.05495	118.0
[M+K]+	122.98428	116.9
[M-H]-	83.013850	104.8
[M+Na-2H]-	104.99579	115.1
[M]+	84.020577	111.6
[M]-	84.021675	111.6

Literature stripe

literature stripe

Patent stripe

patents stripe