CID 39852

51012-29-4

Structural Information

Molecular Formula

C₁₃H₁₀BrNO₄S

SMILES

C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C13H10BrNO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)

InChIKey

RPCZXFGZZGTKIV-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)sulfonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 354.9514 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe