CID 18188069

4-bromo-2-chloro-5-(chlorosulfonyl)benzoic acid

Structural Information

Molecular Formula
C7H3BrCl2O4S
SMILES
C1=C(C(=CC(=C1S(=O)(=O)Cl)Br)Cl)C(=O)O
InChI
InChI=1S/C7H3BrCl2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,(H,11,12)
InChIKey
FOWOBHZVWQZCQN-UHFFFAOYSA-N
Compound name
4-bromo-2-chloro-5-chlorosulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

331.83124 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.838516 141.4
[M+Na]+ 354.820458 156.7
[M-H]- 330.823964 147.7
[M+NH4]+ 349.865063 160.9
[M+K]+ 370.794398 142.4
[M+H-H2O]+ 314.828500 144.7
[M+HCOO]- 376.829441 147.8
[M+CH3COO]- 390.845091 195.0
[M+Na-2H]- 352.805906 146.4
[M]+ 331.83069142 165.4
[M]- 331.83178858 165.4
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