CID 19358360

4-bromo-2,3-difluorobenzoic acid

Structural Information

Molecular Formula
C7H3BrF2O2
SMILES
C1=CC(=C(C(=C1C(=O)O)F)F)Br
InChI
InChI=1S/C7H3BrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
InChIKey
IRUDFVTZXQTEFN-UHFFFAOYSA-N
Compound name
4-bromo-2,3-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

360
Patents

235.92845 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.93573 137.2
[M+Na]+ 258.91767 150.6
[M-H]- 234.92117 140.6
[M+NH4]+ 253.96227 158.2
[M+K]+ 274.89161 139.2
[M+H-H2O]+ 218.92571 136.3
[M+HCOO]- 280.92665 155.9
[M+CH3COO]- 294.94230 185.9
[M+Na-2H]- 256.90312 142.3
[M]+ 235.92790 153.3
[M]- 235.92900 153.3
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

patents stripe