CID 410263

67724-04-3

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₅S₂

SMILES

C1=CC(=CC=C1N)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C12H12N2O5S2/c13-9-1-5-11(6-2-9)20(15,16)14-10-3-7-12(8-4-10)21(17,18)19/h1-8,14H,13H2,(H,17,18,19)

InChIKey

JYPXJELCOVLQJZ-UHFFFAOYSA-N

Compound name

4-[(4-aminophenyl)sulfonylamino]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 328.01877 Da
Monoisotopic Mass: 0.8
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]+	329.02605	169.3
[M+Na]+	351.00799	178.2
[M+NH4]+	346.05259	174.5
[M+K]+	366.98193	171.7
[M-H]-	327.01149	170.6
[M+Na-2H]-	348.99344	175.1
[M]+	328.01822	171.6
[M]-	328.01932	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe