CID 135244

5-hydroxyvalproic acid

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CCCC(CCCO)C(=O)O

InChI

InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)

InChIKey

ZIWBCJXKYKOLJK-UHFFFAOYSA-N

Compound name

5-hydroxy-2-propylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 263
Patents: 160.10994 Da
Monoisotopic Mass: 1.2
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]+	161.117216	137.8
[M+Na]+	183.099158	143.1
[M-H]-	159.102664	135.0
[M+NH4]+	178.143763	157.2
[M+K]+	199.073098	142.2
[M+H-H2O]+	143.107200	133.2
[M+HCOO]-	205.108141	156.8
[M+CH3COO]-	219.123791	174.6
[M+Na-2H]-	181.084606	140.1
[M]+	160.10939142	138.3
[M]-	160.11048858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe