CID 343886

4-oxo-1-phenylcyclohexanecarboxylic acid

Structural Information

Molecular Formula
C13H14O3
SMILES
C1CC(CCC1=O)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H14O3/c14-11-6-8-13(9-7-11,12(15)16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)
InChIKey
GLXVJOPRMXBHSI-UHFFFAOYSA-N
Compound name
4-oxo-1-phenylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

218.0943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 149.2
[M+Na]+ 241.08352 160.9
[M+NH4]+ 236.12812 158.6
[M+K]+ 257.05746 153.0
[M-H]- 217.08702 152.1
[M+Na-2H]- 239.06897 157.3
[M]+ 218.09375 151.6
[M]- 218.09485 151.6
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