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]+ 233.11722 151.4
[M+Na]+ 255.09916 156.6
[M-H]- 231.10266 156.2
[M+NH4]+ 250.14376 168.2
[M+K]+ 271.07310 153.4
[M+H-H2O]+ 215.10720 144.7
[M+HCOO]- 277.10814 170.0
[M+CH3COO]- 291.12379 188.1
[M+Na-2H]- 253.08461 153.5
[M]+ 232.10939 147.4
[M]- 232.11049 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.