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

8
Annotation Hits: 6086
References: 124120
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]+	105.054616	119.1
[M+Na]+	127.036558	126.2
[M-H]-	103.040064	117.1
[M+NH4]+	122.081163	140.7
[M+K]+	143.010498	126.3
[M+H-H2O]+	87.044600	115.4
[M+HCOO]-	149.045541	139.5
[M+CH3COO]-	163.061191	162.5
[M+Na-2H]-	125.022006	123.7
[M]+	104.04679142	118.2
[M]-	104.04788858	118.2

Literature stripe

literature stripe

Patent stripe

patents stripe