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

7
Patents

212.06847 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.075746 139.2
[M+Na]+ 235.057688 146.9
[M-H]- 211.061194 141.8
[M+NH4]+ 230.102293 159.3
[M+K]+ 251.031628 146.2
[M+H-H2O]+ 195.065730 135.6
[M+HCOO]- 257.066671 157.5
[M+CH3COO]- 271.082321 184.8
[M+Na-2H]- 233.043136 141.0
[M]+ 212.06792142 138.3
[M]- 212.06901858 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