CID 95433

2-hydroxy-2-methylbutyric acid

Structural Information

Molecular Formula

C₅H₁₀O₃

SMILES

CCC(C)(C(=O)O)O

InChI

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

InChIKey

MBIQENSCDNJOIY-UHFFFAOYSA-N

Compound name

2-hydroxy-2-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 11
References: 4287
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]+	119.07027	123.0
[M+Na]+	141.05221	130.3
[M-H]-	117.05572	121.0
[M+NH4]+	136.09682	144.3
[M+K]+	157.02615	130.1
[M+H-H2O]+	101.06026	119.7
[M+HCOO]-	163.06120	142.5
[M+CH3COO]-	177.07685	165.0
[M+Na-2H]-	139.03766	129.0
[M]+	118.06245	122.6
[M]-	118.06354	122.6

Literature stripe

literature stripe

Patent stripe

patents stripe