CID 66570466

4,4-difluoro-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C14H15F3O2
SMILES
C1CC(CCC1(CC2=CC=C(C=C2)F)C(=O)O)(F)F
InChI
InChI=1S/C14H15F3O2/c15-11-3-1-10(2-4-11)9-13(12(18)19)5-7-14(16,17)8-6-13/h1-4H,5-9H2,(H,18,19)
InChIKey
UPEDUPBRPAGIPB-UHFFFAOYSA-N
Compound name
4,4-difluoro-1-[(4-fluorophenyl)methyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.10242 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.10970 158.7
[M+Na]+ 295.09164 165.8
[M-H]- 271.09514 160.0
[M+NH4]+ 290.13624 177.9
[M+K]+ 311.06558 161.9
[M+H-H2O]+ 255.09968 150.4
[M+HCOO]- 317.10062 173.7
[M+CH3COO]- 331.11627 194.3
[M+Na-2H]- 293.07709 161.0
[M]+ 272.10187 151.3
[M]- 272.10297 151.3
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

No patent data available for this compound.