PubChemLite - {[(4-chlorophenyl)sulfonyl]amino}-n-(4-{[(5-sulfamoyl(1,3,4-thiadiazol-2-yl))amino]sulfonyl}phenyl)carboxamide (C15H13ClN6O7S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)NS(=O)(=O)C2=CC=C(C=C2)Cl)S(=O)(=O)NC3=NN=C(S3)S(=O)(=O)N

InChI

InChI=1S/C15H13ClN6O7S4/c16-9-1-5-11(6-2-9)32(26,27)21-13(23)18-10-3-7-12(8-4-10)33(28,29)22-14-19-20-15(30-14)31(17,24)25/h1-8H,(H,19,22)(H2,17,24,25)(H2,18,21,23)

InChIKey

CSBDZWQSQJJAHU-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)sulfonyl-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea

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]+	552.94898	222.2
[M+Na]+	574.93092	227.0
[M-H]-	550.93442	225.8
[M+NH4]+	569.97552	224.4
[M+K]+	590.90486	216.8
[M+H-H2O]+	534.93896	215.9
[M+HCOO]-	596.93990	219.7
[M+CH3COO]-	610.95555	240.1
[M+Na-2H]-	572.91637	232.5
[M]+	551.94115	221.6
[M]-	551.94225	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.94898

222.2

[M+Na]+

574.93092

227.0

[M-H]-

550.93442

225.8

[M+NH4]+

569.97552

224.4

[M+K]+

590.90486

216.8

[M+H-H2O]+

534.93896

215.9

[M+HCOO]-

596.93990

219.7

[M+CH3COO]-

610.95555

240.1

[M+Na-2H]-

572.91637

232.5

[M]+

551.94115

221.6

[M]-

551.94225

221.6

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

{[(4-chlorophenyl)sulfonyl]amino}-n-(4-{[(5-sulfamoyl(1,3,4-thiadiazol-2-yl))amino]sulfonyl}phenyl)carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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