CID 11379374

2-bromo-3,5-difluorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

235.92845 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.935726 137.2
[M+Na]+ 258.917668 150.6
[M-H]- 234.921174 140.6
[M+NH4]+ 253.962273 158.2
[M+K]+ 274.891608 139.2
[M+H-H2O]+ 218.925710 136.3
[M+HCOO]- 280.926651 155.9
[M+CH3COO]- 294.942301 185.9
[M+Na-2H]- 256.903116 142.3
[M]+ 235.92790142 153.3
[M]- 235.92899858 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