CID 1069140

5-bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid

Structural Information

Molecular Formula
C13H9BrClNO4S
SMILES
C1=CC(=CC=C1S(=O)(=O)NC2=C(C=C(C=C2)Br)C(=O)O)Cl
InChI
InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
InChIKey
JDVLYAYDIMUAAC-UHFFFAOYSA-N
Compound name
5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

388.9124 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.91968 164.0
[M+Na]+ 411.90162 176.3
[M-H]- 387.90512 172.6
[M+NH4]+ 406.94622 179.8
[M+K]+ 427.87556 162.0
[M+H-H2O]+ 371.90966 164.1
[M+HCOO]- 433.91060 175.3
[M+CH3COO]- 447.92625 208.3
[M+Na-2H]- 409.88707 169.3
[M]+ 388.91185 186.4
[M]- 388.91295 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe