CID 298173

4-bromo-2,3,5,6-tetrafluorobenzoic acid

Structural Information

Molecular Formula
C7HBrF4O2
SMILES
C1(=C(C(=C(C(=C1F)F)Br)F)F)C(=O)O
InChI
InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)
InChIKey
MTZLICDXLGQWJV-UHFFFAOYSA-N
Compound name
4-bromo-2,3,5,6-tetrafluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

271.9096 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.91688 143.5
[M+Na]+ 294.89882 158.5
[M-H]- 270.90232 144.9
[M+NH4]+ 289.94342 163.4
[M+K]+ 310.87276 146.3
[M+H-H2O]+ 254.90686 140.9
[M+HCOO]- 316.90780 160.0
[M+CH3COO]- 330.92345 193.6
[M+Na-2H]- 292.88427 145.9
[M]+ 271.90905 157.8
[M]- 271.91015 157.8
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