CID 441

3-hydroxybutyric acid

Structural Information

Molecular Formula

C₄H₈O₃

SMILES

CC(CC(=O)O)O

InChI

InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)

InChIKey

WHBMMWSBFZVSSR-UHFFFAOYSA-N

Compound name

3-hydroxybutanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 6006
References: 74746
Patents: 104.04734 Da
Monoisotopic Mass: -0.5
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]+	105.05462	119.1
[M+Na]+	127.03656	127.9
[M+NH4]+	122.08116	125.9
[M+K]+	143.01050	125.2
[M-H]-	103.04006	116.5
[M+Na-2H]-	125.02201	121.3
[M]+	104.04679	119.2
[M]-	104.04789	119.2

Literature stripe

literature stripe

Patent stripe

patents stripe