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

132
Patents

156.04225 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 127.4
[M+Na]+ 179.03147 134.5
[M-H]- 155.03497 129.7
[M+NH4]+ 174.07607 147.6
[M+K]+ 195.00541 133.6
[M+H-H2O]+ 139.03951 122.8
[M+HCOO]- 201.04045 147.3
[M+CH3COO]- 215.05610 172.5
[M+Na-2H]- 177.01692 130.9
[M]+ 156.04170 124.3
[M]- 156.04280 124.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe