CID 246523

Beta-methyllevulinic acid

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

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

InChI

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

InChIKey

NFIWUVRBASXMGK-UHFFFAOYSA-N

Compound name

3-methyl-4-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 174
Patents: 130.06299 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]+	131.07027	125.8
[M+Na]+	153.05221	132.5
[M-H]-	129.05571	124.9
[M+NH4]+	148.09681	147.0
[M+K]+	169.02615	133.0
[M+H-H2O]+	113.06025	121.7
[M+HCOO]-	175.06119	146.3
[M+CH3COO]-	189.07684	171.2
[M+Na-2H]-	151.03766	128.7
[M]+	130.06244	126.2
[M]-	130.06354	126.2

Literature stripe

literature stripe

Patent stripe

patents stripe