PubChemLite - Nsc670671 (C18H20Cl2N4O4S4)

Structural Information

Molecular Formula

SMILES

CSC(=NCCN=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)SC)NS(=O)(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C18H20Cl2N4O4S4/c1-29-17(23-31(25,26)15-7-3-13(19)4-8-15)21-11-12-22-18(30-2)24-32(27,28)16-9-5-14(20)6-10-16/h3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24)

InChIKey

MZRSQYFYNXASHN-UHFFFAOYSA-N

Compound name

methyl N-(4-chlorophenyl)sulfonyl-N'-[2-[[[(4-chlorophenyl)sulfonylamino]-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate

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]+	554.98168	223.0
[M+Na]+	576.96362	226.0
[M-H]-	552.96712	227.6
[M+NH4]+	572.00822	228.5
[M+K]+	592.93756	214.6
[M+H-H2O]+	536.97166	216.0
[M+HCOO]-	598.97260	217.5
[M+CH3COO]-	612.98825	245.0
[M+Na-2H]-	574.94907	228.2
[M]+	553.97385	225.1
[M]-	553.97495	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.98168

223.0

[M+Na]+

576.96362

226.0

[M-H]-

552.96712

227.6

[M+NH4]+

572.00822

228.5

[M+K]+

592.93756

214.6

[M+H-H2O]+

536.97166

216.0

[M+HCOO]-

598.97260

217.5

[M+CH3COO]-

612.98825

245.0

[M+Na-2H]-

574.94907

228.2

[M]+

553.97385

225.1

[M]-

553.97495

225.1

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

Nsc670671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe