CID 81446603

2-bromo-5-chloro-4-fluorobenzoic acid

Structural Information

Molecular Formula
C7H3BrClFO2
SMILES
C1=C(C(=CC(=C1Cl)F)Br)C(=O)O
InChI
InChI=1S/C7H3BrClFO2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey
JLSKSLOMXATFGD-UHFFFAOYSA-N
Compound name
2-bromo-5-chloro-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

251.8989 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.906176 137.2
[M+Na]+ 274.888118 151.7
[M-H]- 250.891624 141.9
[M+NH4]+ 269.932723 158.7
[M+K]+ 290.862058 138.7
[M+H-H2O]+ 234.896160 138.2
[M+HCOO]- 296.897101 152.7
[M+CH3COO]- 310.912751 186.9
[M+Na-2H]- 272.873566 142.9
[M]+ 251.89835142 156.5
[M]- 251.89944858 156.5
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