CID 14371458

3,5-dioxocyclohexanecarboxylic acid

Structural Information

Molecular Formula

C₇H₈O₄

SMILES

C1C(CC(=O)CC1=O)C(=O)O

InChI

InChI=1S/C7H8O4/c8-5-1-4(7(10)11)2-6(9)3-5/h4H,1-3H2,(H,10,11)

InChIKey

MCGPFJGIBKPQGO-UHFFFAOYSA-N

Compound name

3,5-dioxocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 123
Patents: 156.04225 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]+	157.04953	130.1
[M+Na]+	179.03147	139.8
[M+NH4]+	174.07607	136.9
[M+K]+	195.00541	136.2
[M-H]-	155.03497	129.6
[M+Na-2H]-	177.01692	133.1
[M]+	156.04170	130.9
[M]-	156.04280	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe