CID 736132

1-(3-fluorophenyl)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C13H15FO2
SMILES
C1CCC(CC1)(C2=CC(=CC=C2)F)C(=O)O
InChI
InChI=1S/C13H15FO2/c14-11-6-4-5-10(9-11)13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16)
InChIKey
RIQOIHJORXEGFT-UHFFFAOYSA-N
Compound name
1-(3-fluorophenyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

222.1056 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.11288 149.2
[M+Na]+ 245.09482 154.7
[M-H]- 221.09832 152.7
[M+NH4]+ 240.13942 168.2
[M+K]+ 261.06876 151.5
[M+H-H2O]+ 205.10286 142.1
[M+HCOO]- 267.10380 166.7
[M+CH3COO]- 281.11945 184.9
[M+Na-2H]- 243.08027 152.8
[M]+ 222.10505 142.9
[M]- 222.10615 142.9
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