CID 54594091

3-fluoro-4-(4-fluoro-2-methylphenyl)benzoic acid

Structural Information

Molecular Formula
C14H10F2O2
SMILES
CC1=C(C=CC(=C1)F)C2=C(C=C(C=C2)C(=O)O)F
InChI
InChI=1S/C14H10F2O2/c1-8-6-10(15)3-5-11(8)12-4-2-9(14(17)18)7-13(12)16/h2-7H,1H3,(H,17,18)
InChIKey
FUVOMDPCBPLUTC-UHFFFAOYSA-N
Compound name
3-fluoro-4-(4-fluoro-2-methylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06488 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.072156 150.2
[M+Na]+ 271.054098 160.2
[M-H]- 247.057604 154.0
[M+NH4]+ 266.098703 167.2
[M+K]+ 287.028038 155.6
[M+H-H2O]+ 231.062140 141.9
[M+HCOO]- 293.063081 170.5
[M+CH3COO]- 307.078731 193.6
[M+Na-2H]- 269.039546 152.6
[M]+ 248.06433142 148.3
[M]- 248.06542858 148.3
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.