CID 12284

3-methylglutaric acid

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

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

InChI

InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

InChIKey

XJMMNTGIMDZPMU-UHFFFAOYSA-N

Compound name

3-methylpentanedioic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 54
References: 7384
Patents: 146.0579 Da
Monoisotopic Mass: 0.1
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]+	147.06518	130.2
[M+Na]+	169.04712	137.9
[M+NH4]+	164.09172	135.7
[M+K]+	185.02106	135.9
[M-H]-	145.05062	126.5
[M+Na-2H]-	167.03257	130.9
[M]+	146.05735	129.7
[M]-	146.05845	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe