CID 1034760

4-(4-bromobenzenesulfonamido)benzoic acid

Structural Information

Molecular Formula
C13H10BrNO4S
SMILES
C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H10BrNO4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,(H,16,17)
InChIKey
LKXOWYHVOFFRHD-UHFFFAOYSA-N
Compound name
4-[(4-bromophenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.9514 Da
Monoisotopic Mass

3.0
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

literature stripe

Patent stripe

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