CID 343886

4-oxo-1-phenylcyclohexane-1-carboxylic 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

60
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 148.0
[M+Na]+ 241.08352 153.6
[M-H]- 217.08702 152.9
[M+NH4]+ 236.12812 167.1
[M+K]+ 257.05746 150.9
[M+H-H2O]+ 201.09156 141.8
[M+HCOO]- 263.09250 166.9
[M+CH3COO]- 277.10815 183.5
[M+Na-2H]- 239.06897 152.3
[M]+ 218.09375 143.6
[M]- 218.09485 143.6
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