CID 46314467

5-chloro-3-(4-fluorophenyl)benzoic acid

Structural Information

Molecular Formula
C13H8ClFO2
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)Cl)C(=O)O)F
InChI
InChI=1S/C13H8ClFO2/c14-11-6-9(5-10(7-11)13(16)17)8-1-3-12(15)4-2-8/h1-7H,(H,16,17)
InChIKey
WQBPPCXSAODAEI-UHFFFAOYSA-N
Compound name
3-chloro-5-(4-fluorophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.01968 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02696 148.5
[M+Na]+ 273.00890 158.8
[M-H]- 249.01240 153.3
[M+NH4]+ 268.05350 166.1
[M+K]+ 288.98284 153.0
[M+H-H2O]+ 233.01694 142.0
[M+HCOO]- 295.01788 165.8
[M+CH3COO]- 309.03353 190.4
[M+Na-2H]- 270.99435 152.4
[M]+ 250.01913 149.3
[M]- 250.02023 149.3
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.