CID 77824

3-isopropylglutaric acid

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

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

InChI

InChI=1S/C8H14O4/c1-5(2)6(3-7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)

InChIKey

UCKCQQMLUHXLCR-UHFFFAOYSA-N

Compound name

3-propan-2-ylpentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 174.0892 Da
Monoisotopic Mass: 0.8
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]+	175.096476	138.7
[M+Na]+	197.078418	143.9
[M-H]-	173.081924	136.1
[M+NH4]+	192.123023	157.3
[M+K]+	213.052358	143.9
[M+H-H2O]+	157.086460	134.2
[M+HCOO]-	219.087401	156.2
[M+CH3COO]-	233.103051	177.7
[M+Na-2H]-	195.063866	138.7
[M]+	174.08865142	138.7
[M]-	174.08974858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe