PubChemLite - Einecs 230-613-0 (C24H20N2O9S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)S(=O)(=O)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)S(=O)(=O)NS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H20N2O9S4/c27-36(28,21-7-3-1-4-8-21)25-38(31,32)23-15-11-19(12-16-23)35-20-13-17-24(18-14-20)39(33,34)26-37(29,30)22-9-5-2-6-10-22/h1-18,25-26H

InChIKey

ZOLXCJSPJPWPLO-UHFFFAOYSA-N

Compound name

N-(benzenesulfonyl)-4-[4-(benzenesulfonylsulfamoyl)phenoxy]benzenesulfonamide

Related CIDs

2D Structure

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]+	609.01248	242.9
[M+Na]+	630.99442	245.5
[M-H]-	606.99792	249.1
[M+NH4]+	626.03902	242.0
[M+K]+	646.96836	236.3
[M+H-H2O]+	591.00246	232.6
[M+HCOO]-	653.00340	244.1
[M+CH3COO]-	667.01905	246.5
[M+Na-2H]-	628.97987	256.7
[M]+	608.00465	242.3
[M]-	608.00575	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.01248

242.9

[M+Na]+

630.99442

245.5

[M-H]-

606.99792

249.1

[M+NH4]+

626.03902

242.0

[M+K]+

646.96836

236.3

[M+H-H2O]+

591.00246

232.6

[M+HCOO]-

653.00340

244.1

[M+CH3COO]-

667.01905

246.5

[M+Na-2H]-

628.97987

256.7

[M]+

608.00465

242.3

[M]-

608.00575

242.3

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

Einecs 230-613-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe