CID 71

2-oxoadipic acid

Structural Information

Molecular Formula

C₆H₈O₅

SMILES

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

InChI

InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

InChIKey

FGSBNBBHOZHUBO-UHFFFAOYSA-N

Compound name

2-oxohexanedioic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 72
References: 1929
Patents: 160.03717 Da
Monoisotopic Mass: -0.5
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]+	161.04445	132.2
[M+Na]+	183.02639	139.4
[M+NH4]+	178.07099	136.8
[M+K]+	199.00033	137.9
[M-H]-	159.02989	127.7
[M+Na-2H]-	181.01184	132.3
[M]+	160.03662	131.3
[M]-	160.03772	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe