CID 84707315

5-bromo-2-(difluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H5BrF2O2
SMILES
C1=CC(=C(C=C1Br)C(=O)O)C(F)F
InChI
InChI=1S/C8H5BrF2O2/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,7H,(H,12,13)
InChIKey
LVMLRSXUEBUVBR-UHFFFAOYSA-N
Compound name
5-bromo-2-(difluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.9441 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.95138 147.2
[M+Na]+ 272.93332 148.7
[M+NH4]+ 267.97792 150.1
[M+K]+ 288.90726 149.7
[M-H]- 248.93682 144.2
[M+Na-2H]- 270.91877 148.3
[M]+ 249.94355 145.1
[M]- 249.94465 145.1
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

No patent data available for this compound.