CID 188979

2-(hydroxymethyl)butanoic acid

Structural Information

Molecular Formula

C₅H₁₀O₃

SMILES

CCC(CO)C(=O)O

InChI

InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

InChIKey

ZMZQVAUJTDKQGE-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 18
References: 2467
Patents: 118.062996 Da
Monoisotopic Mass: 0.0
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	123.5
[M+Na]+	141.05221	132.1
[M+NH4]+	136.09682	130.1
[M+K]+	157.02615	129.2
[M-H]-	117.05572	120.9
[M+Na-2H]-	139.03766	125.4
[M]+	118.06245	123.6
[M]-	118.06354	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe