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

20
Patents

218.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.137956 151.5
[M+Na]+ 241.119898 155.5
[M-H]- 217.123404 155.8
[M+NH4]+ 236.164503 170.4
[M+K]+ 257.093838 152.5
[M+H-H2O]+ 201.127940 145.0
[M+HCOO]- 263.128881 169.7
[M+CH3COO]- 277.144531 184.1
[M+Na-2H]- 239.105346 155.8
[M]+ 218.13013142 146.2
[M]- 218.13122858 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