CID 189028

2-methyl-3-oxopentanoic acid

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

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

InChI

InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9)

InChIKey

QTLYPQZWYOHATR-UHFFFAOYSA-N

Compound name

2-methyl-3-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 372
Patents: 130.06299 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]+	131.07027	126.9
[M+Na]+	153.05221	135.6
[M+NH4]+	148.09681	133.3
[M+K]+	169.02615	132.8
[M-H]-	129.05571	124.3
[M+Na-2H]-	151.03766	128.7
[M]+	130.06244	126.9
[M]-	130.06354	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe