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

7
Patents

331.83124 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.83852 141.4
[M+Na]+ 354.82046 156.7
[M-H]- 330.82396 147.7
[M+NH4]+ 349.86506 160.9
[M+K]+ 370.79440 142.4
[M+H-H2O]+ 314.82850 144.7
[M+HCOO]- 376.82944 147.8
[M+CH3COO]- 390.84509 195.0
[M+Na-2H]- 352.80591 146.4
[M]+ 331.83069 165.4
[M]- 331.83179 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