CID 2854386

2-benzyl-4-oxo-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C14H16O3
SMILES
C1CC(=O)CC(C1C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C14H16O3/c15-12-6-7-13(14(16)17)11(9-12)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,16,17)
InChIKey
LCVCSJWXLZGDMI-UHFFFAOYSA-N
Compound name
2-benzyl-4-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.117216 151.4
[M+Na]+ 255.099158 156.6
[M-H]- 231.102664 156.2
[M+NH4]+ 250.143763 168.2
[M+K]+ 271.073098 153.4
[M+H-H2O]+ 215.107200 144.7
[M+HCOO]- 277.108141 170.0
[M+CH3COO]- 291.123791 188.1
[M+Na-2H]- 253.084606 153.5
[M]+ 232.10939142 147.4
[M]- 232.11048858 147.4
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

No patent data available for this compound.