CID 736136

1-(4-fluorophenyl)cyclohexane-1-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

222.1056 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.112876 149.2
[M+Na]+ 245.094818 154.7
[M-H]- 221.098324 152.7
[M+NH4]+ 240.139423 168.2
[M+K]+ 261.068758 151.5
[M+H-H2O]+ 205.102860 142.1
[M+HCOO]- 267.103801 166.7
[M+CH3COO]- 281.119451 184.9
[M+Na-2H]- 243.080266 152.8
[M]+ 222.10505142 142.9
[M]- 222.10614858 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