CID 50998467

3-bromo-5-(chlorosulfonyl)benzoic acid

Structural Information

Molecular Formula
C7H4BrClO4S
SMILES
C1=C(C=C(C=C1S(=O)(=O)Cl)Br)C(=O)O
InChI
InChI=1S/C7H4BrClO4S/c8-5-1-4(7(10)11)2-6(3-5)14(9,12)13/h1-3H,(H,10,11)
InChIKey
IMAIAELPYHNWME-UHFFFAOYSA-N
Compound name
3-bromo-5-chlorosulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.8702 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.87748 139.1
[M+Na]+ 320.85942 142.1
[M+NH4]+ 315.90402 142.9
[M+K]+ 336.83336 142.7
[M-H]- 296.86292 137.5
[M+Na-2H]- 318.84487 141.7
[M]+ 297.86965 138.5
[M]- 297.87075 138.5
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

No patent data available for this compound.