CID 53412099

4-acetyl-3,5-dioxo-1-methylcyclohexanecarboxylic acid

Structural Information

Molecular Formula
C10H12O5
SMILES
CC(=O)C1C(=O)CC(CC1=O)(C)C(=O)O
InChI
InChI=1S/C10H12O5/c1-5(11)8-6(12)3-10(2,9(14)15)4-7(8)13/h8H,3-4H2,1-2H3,(H,14,15)
InChIKey
RYKXVKLKWGINRB-UHFFFAOYSA-N
Compound name
4-acetyl-1-methyl-3,5-dioxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

212.06847 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07575 139.2
[M+Na]+ 235.05769 146.9
[M-H]- 211.06119 141.8
[M+NH4]+ 230.10229 159.3
[M+K]+ 251.03163 146.2
[M+H-H2O]+ 195.06573 135.6
[M+HCOO]- 257.06667 157.5
[M+CH3COO]- 271.08232 184.8
[M+Na-2H]- 233.04314 141.0
[M]+ 212.06792 138.3
[M]- 212.06902 138.3
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