PubChemLite - {[(4-fluorophenyl)sulfonyl]amino}-n-(4-{[(5-sulfamoyl(1,3,4-thiadiazol-2-yl))amino]sulfonyl}phenyl)carboxamide (C15H13FN6O7S4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H13FN6O7S4/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

HLRRWMRJXCPJRI-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)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]+	536.97853	218.6
[M+Na]+	558.96047	223.2
[M-H]-	534.96397	220.1
[M+NH4]+	554.00507	220.3
[M+K]+	574.93441	212.9
[M+H-H2O]+	518.96851	210.3
[M+HCOO]-	580.96945	219.1
[M+CH3COO]-	594.98510	239.4
[M+Na-2H]-	556.94592	228.7
[M]+	535.97070	215.4
[M]-	535.97180	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.97853

218.6

[M+Na]+

558.96047

223.2

[M-H]-

534.96397

220.1

[M+NH4]+

554.00507

220.3

[M+K]+

574.93441

212.9

[M+H-H2O]+

518.96851

210.3

[M+HCOO]-

580.96945

219.1

[M+CH3COO]-

594.98510

239.4

[M+Na-2H]-

556.94592

228.7

[M]+

535.97070

215.4

[M]-

535.97180

215.4

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

{[(4-fluorophenyl)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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