CID 20575447

1-benzylcyclohexanecarboxylic acid

Structural Information

Molecular Formula
C14H18O2
SMILES
C1CCC(CC1)(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H18O2/c15-13(16)14(9-5-2-6-10-14)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,16)
InChIKey
KIBHWMRCNKMKQJ-UHFFFAOYSA-N
Compound name
1-benzylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

218.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13796 152.2
[M+Na]+ 241.11990 163.8
[M+NH4]+ 236.16450 162.3
[M+K]+ 257.09384 154.9
[M-H]- 217.12340 155.8
[M+Na-2H]- 239.10535 160.8
[M]+ 218.13013 154.9
[M]- 218.13123 154.9
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