CID 20575447

72335-55-8

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

22
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 151.5
[M+Na]+ 241.11990 155.5
[M-H]- 217.12340 155.8
[M+NH4]+ 236.16450 170.4
[M+K]+ 257.09384 152.5
[M+H-H2O]+ 201.12794 145.0
[M+HCOO]- 263.12888 169.7
[M+CH3COO]- 277.14453 184.1
[M+Na-2H]- 239.10535 155.8
[M]+ 218.13013 146.2
[M]- 218.13123 146.2
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