CID 2302232

59256-24-5

Structural Information

Molecular Formula
C13H10BrNO4S
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C13H10BrNO4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)13(16)17/h1-8,15H,(H,16,17)
InChIKey
BUTBMLDLLOBSFI-UHFFFAOYSA-N
Compound name
3-[(4-bromophenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

354.9514 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.95868 154.9
[M+Na]+ 377.94062 157.4
[M+NH4]+ 372.98522 158.1
[M+K]+ 393.91456 157.6
[M-H]- 353.94412 155.7
[M+Na-2H]- 375.92607 159.6
[M]+ 354.95085 154.6
[M]- 354.95195 154.6
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