CID 11424897

4-bromo-3,5-difluorobenzoic acid

Structural Information

Molecular Formula
C7H3BrF2O2
SMILES
C1=C(C=C(C(=C1F)Br)F)C(=O)O
InChI
InChI=1S/C7H3BrF2O2/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2H,(H,11,12)
InChIKey
NLLRAEQVOZOSBB-UHFFFAOYSA-N
Compound name
4-bromo-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
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

literature stripe

Patent stripe

patents stripe