PubChemLite - [(phenylsulfonyl)amino]-n-(4-{[(5-sulfamoyl(1,3,4-thiadiazol-2-yl))amino]sulfonyl}phenyl)carboxamide (C15H14N6O7S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NN=C(S3)S(=O)(=O)N

InChI

InChI=1S/C15H14N6O7S4/c16-30(23,24)15-19-18-14(29-15)21-32(27,28)12-8-6-10(7-9-12)17-13(22)20-31(25,26)11-4-2-1-3-5-11/h1-9H,(H,18,21)(H2,16,23,24)(H2,17,20,22)

InChIKey

ZRTHUBDUBIBKRS-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-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]+	518.98793	217.5
[M+Na]+	540.96987	221.7
[M-H]-	516.97337	220.0
[M+NH4]+	536.01447	219.7
[M+K]+	556.94381	211.7
[M+H-H2O]+	500.97791	209.9
[M+HCOO]-	562.97885	219.0
[M+CH3COO]-	576.99450	235.9
[M+Na-2H]-	538.95532	228.3
[M]+	517.98010	214.6
[M]-	517.98120	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.98793

217.5

[M+Na]+

540.96987

221.7

[M-H]-

516.97337

220.0

[M+NH4]+

536.01447

219.7

[M+K]+

556.94381

211.7

[M+H-H2O]+

500.97791

209.9

[M+HCOO]-

562.97885

219.0

[M+CH3COO]-

576.99450

235.9

[M+Na-2H]-

538.95532

228.3

[M]+

517.98010

214.6

[M]-

517.98120

214.6

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

[(phenylsulfonyl)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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