CID 49

3-methyl-2-oxobutanoic acid

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

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

InChI

InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

InChIKey

QHKABHOOEWYVLI-UHFFFAOYSA-N

Compound name

3-methyl-2-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 444
References: 7586
Patents: 116.04734 Da
Monoisotopic Mass: 0.7
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]+	117.05462	122.5
[M+Na]+	139.03656	131.4
[M+NH4]+	134.08116	129.1
[M+K]+	155.01050	128.8
[M-H]-	115.04006	119.9
[M+Na-2H]-	137.02201	124.5
[M]+	116.04679	122.6
[M]-	116.04789	122.6

Literature stripe

literature stripe

Patent stripe

patents stripe