CID 146903

Alpha-ketosuberate

Structural Information

Molecular Formula

C₈H₁₂O₅

SMILES

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

InChI

InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)

InChIKey

HAGOOZVJLSSXGZ-UHFFFAOYSA-N

Compound name

2-oxooctanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 71
Patents: 188.06847 Da
Monoisotopic Mass: 0.4
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]+	189.07575	140.9
[M+Na]+	211.05769	147.6
[M+NH4]+	206.10229	145.1
[M+K]+	227.03163	145.7
[M-H]-	187.06119	136.3
[M+Na-2H]-	209.04314	140.4
[M]+	188.06792	139.8
[M]-	188.06902	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe