CID 10976240

3-isobutylglutaric acid

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

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

InChI

InChI=1S/C9H16O4/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)

InChIKey

UATSLDZQNXAKMA-UHFFFAOYSA-N

Compound name

3-(2-methylpropyl)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 218
Patents: 188.10486 Da
Monoisotopic Mass: 1.4
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]+	189.11214	143.3
[M+Na]+	211.09408	149.9
[M+NH4]+	206.13868	148.1
[M+K]+	227.06802	148.1
[M-H]-	187.09758	139.2
[M+Na-2H]-	209.07953	142.8
[M]+	188.10431	142.4
[M]-	188.10541	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe