CID 69362

Beta-hydroxyisovaleric acid

Structural Information

Molecular Formula

C₅H₁₀O₃

SMILES

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

InChI

InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

InChIKey

AXFYFNCPONWUHW-UHFFFAOYSA-N

Compound name

3-hydroxy-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 586
References: 7771
Patents: 118.062996 Da
Monoisotopic Mass: -0.3
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]+	119.070272	123.0
[M+Na]+	141.052214	130.3
[M-H]-	117.055720	121.0
[M+NH4]+	136.096819	144.3
[M+K]+	157.026154	130.1
[M+H-H2O]+	101.060256	119.7
[M+HCOO]-	163.061197	142.5
[M+CH3COO]-	177.076847	165.0
[M+Na-2H]-	139.037662	129.0
[M]+	118.06244742	122.6
[M]-	118.06354458	122.6

Literature stripe

literature stripe

Patent stripe

patents stripe