CID 137547

3-butynoic acid

Structural Information

Molecular Formula

C₄H₄O₂

SMILES

C#CCC(=O)O

InChI

InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)

InChIKey

KKAHGSQLSTUDAV-UHFFFAOYSA-N

Compound name

but-3-ynoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 1058
Patents: 84.021126 Da
Monoisotopic Mass: 0.0
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	113.2
[M+Na]+	107.01034	123.3
[M-H]-	83.013850	112.3
[M+NH4]+	102.05495	134.0
[M+K]+	122.98428	122.3
[M+H-H2O]+	67.018386	103.6
[M+HCOO]-	129.01933	130.5
[M+CH3COO]-	143.03498	170.9
[M+Na-2H]-	104.99579	119.1
[M]+	84.020577	107.7
[M]-	84.021675	107.7

Literature stripe

literature stripe

Patent stripe

patents stripe