CID 43363036

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

Structural Information

Molecular Formula
C7H3BrClFO4S
SMILES
C1=C(C(=CC(=C1S(=O)(=O)Cl)Br)F)C(=O)O
InChI
InChI=1S/C7H3BrClFO4S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2H,(H,11,12)
InChIKey
ZEXUPDYLDIWOLH-UHFFFAOYSA-N
Compound name
4-bromo-5-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]+ 316.86808 140.8
[M+Na]+ 338.85002 155.7
[M-H]- 314.85352 146.0
[M+NH4]+ 333.89462 160.3
[M+K]+ 354.82396 142.1
[M+H-H2O]+ 298.85806 142.1
[M+HCOO]- 360.85900 150.8
[M+CH3COO]- 374.87465 193.2
[M+Na-2H]- 336.83547 145.5
[M]+ 315.86025 163.1
[M]- 315.86135 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.