CID 16776626

5-bromo-3-(chlorosulfonyl)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C7H3BrClFO4S
SMILES
C1=C(C=C(C(=C1C(=O)O)F)S(=O)(=O)Cl)Br
InChI
InChI=1S/C7H3BrClFO4S/c8-3-1-4(7(11)12)6(10)5(2-3)15(9,13)14/h1-2H,(H,11,12)
InChIKey
QGJIUWUCSFPGTB-UHFFFAOYSA-N
Compound name
5-bromo-3-chlorosulfonyl-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.8608 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.868076 140.8
[M+Na]+ 338.850018 155.7
[M-H]- 314.853524 146.0
[M+NH4]+ 333.894623 160.3
[M+K]+ 354.823958 142.1
[M+H-H2O]+ 298.858060 142.1
[M+HCOO]- 360.859001 150.8
[M+CH3COO]- 374.874651 193.2
[M+Na-2H]- 336.835466 145.5
[M]+ 315.86025142 163.1
[M]- 315.86134858 163.1
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

No patent data available for this compound.