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

55
Patents

218.0943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.101576 148.0
[M+Na]+ 241.083518 153.6
[M-H]- 217.087024 152.9
[M+NH4]+ 236.128123 167.1
[M+K]+ 257.057458 150.9
[M+H-H2O]+ 201.091560 141.8
[M+HCOO]- 263.092501 166.9
[M+CH3COO]- 277.108151 183.5
[M+Na-2H]- 239.068966 152.3
[M]+ 218.09375142 143.6
[M]- 218.09484858 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