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

128
Patents

156.04225 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.049526 127.4
[M+Na]+ 179.031468 134.5
[M-H]- 155.034974 129.7
[M+NH4]+ 174.076073 147.6
[M+K]+ 195.005408 133.6
[M+H-H2O]+ 139.039510 122.8
[M+HCOO]- 201.040451 147.3
[M+CH3COO]- 215.056101 172.5
[M+Na-2H]- 177.016916 130.9
[M]+ 156.04170142 124.3
[M]- 156.04279858 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