CID 55301776

2567496-03-9

Structural Information

Molecular Formula

C₅H₆O₃

SMILES

C#CC(CC(=O)O)O

InChI

InChI=1S/C5H6O3/c1-2-4(6)3-5(7)8/h1,4,6H,3H2,(H,7,8)

InChIKey

ROBNOQIXEHAIPS-UHFFFAOYSA-N

Compound name

3-hydroxypent-4-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 114.03169 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]+	115.03897	122.3
[M+Na]+	137.02091	131.3
[M-H]-	113.02441	119.9
[M+NH4]+	132.06551	141.2
[M+K]+	152.99485	130.2
[M+H-H2O]+	97.028950	112.5
[M+HCOO]-	159.02989	137.2
[M+CH3COO]-	173.04554	173.9
[M+Na-2H]-	135.00636	125.8
[M]+	114.03114	116.0
[M]-	114.03224	116.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe