PubChemLite - 309742-12-9 (C18H18N6O6S5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)CSC2=NSC(=N2)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N)S(=O)(=O)N

InChI

InChI=1S/C18H18N6O6S5/c19-34(27,28)13-5-1-11(2-6-13)21-15(25)9-31-17-23-18(33-24-17)32-10-16(26)22-12-3-7-14(8-4-12)35(20,29)30/h1-8H,9-10H2,(H,21,25)(H,22,26)(H2,19,27,28)(H2,20,29,30)

InChIKey

IYGITJWQHYSZEQ-UHFFFAOYSA-N

Compound name

2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

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]+	574.99642	228.7
[M+Na]+	596.97836	231.4
[M-H]-	572.98186	228.0
[M+NH4]+	592.02296	228.4
[M+K]+	612.95230	217.6
[M+H-H2O]+	556.98640	221.1
[M+HCOO]-	618.98734	223.0
[M+CH3COO]-	633.00299	246.7
[M+Na-2H]-	594.96381	237.0
[M]+	573.98859	222.5
[M]-	573.98969	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.99642

228.7

[M+Na]+

596.97836

231.4

[M-H]-

572.98186

228.0

[M+NH4]+

592.02296

228.4

[M+K]+

612.95230

217.6

[M+H-H2O]+

556.98640

221.1

[M+HCOO]-

618.98734

223.0

[M+CH3COO]-

633.00299

246.7

[M+Na-2H]-

594.96381

237.0

[M]+

573.98859

222.5

[M]-

573.98969

222.5

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

309742-12-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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