CID 21465095

4-benzylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C14H18O2
SMILES
C1CC(CCC1CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H18O2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,15,16)
InChIKey
GEULETLKTAXMIV-UHFFFAOYSA-N
Compound name
4-benzylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

218.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13796 150.2
[M+Na]+ 241.11990 154.1
[M-H]- 217.12340 154.5
[M+NH4]+ 236.16450 167.3
[M+K]+ 257.09384 150.9
[M+H-H2O]+ 201.12794 143.3
[M+HCOO]- 263.12888 168.4
[M+CH3COO]- 277.14453 185.7
[M+Na-2H]- 239.10535 152.8
[M]+ 218.13013 145.0
[M]- 218.13123 145.0
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