CID 5288193

4-(3,5-difluorophenyl)benzoic acid

Structural Information

Molecular Formula
C13H8F2O2
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)F)F)C(=O)O
InChI
InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
InChIKey
VCEFNMHMLWBFNV-UHFFFAOYSA-N
Compound name
4-(3,5-difluorophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

162
Patents

234.04924 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05652 146.0
[M+Na]+ 257.03846 155.5
[M-H]- 233.04196 149.6
[M+NH4]+ 252.08306 163.3
[M+K]+ 273.01240 151.1
[M+H-H2O]+ 217.04650 137.7
[M+HCOO]- 279.04744 166.7
[M+CH3COO]- 293.06309 189.4
[M+Na-2H]- 255.02391 149.6
[M]+ 234.04869 143.4
[M]- 234.04979 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe