CID 2302232

3-(4-bromobenzenesulfonamido)benzoic acid

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 160.1
[M+Na]+ 377.94062 170.7
[M-H]- 353.94412 168.2
[M+NH4]+ 372.98522 175.9
[M+K]+ 393.91456 158.0
[M+H-H2O]+ 337.94866 159.0
[M+HCOO]- 399.94960 175.6
[M+CH3COO]- 413.96525 203.8
[M+Na-2H]- 375.92607 166.1
[M]+ 354.95085 180.1
[M]- 354.95195 180.1
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