PubChemLite - Nsc20871 (C13H19N3O3S12)

Structural Information

Molecular Formula

SMILES

COC(=S)SSC(=S)NCCN(CCNC(=S)SSC(=S)OC)C(=S)SSC(=S)OC

InChI

InChI=1S/C13H19N3O3S12/c1-17-11(23)29-26-8(20)14-4-6-16(10(22)28-31-13(25)19-3)7-5-15-9(21)27-30-12(24)18-2/h4-7H2,1-3H3,(H,14,20)(H,15,21)

InChIKey

ZPKMHMURAGCOSH-UHFFFAOYSA-N

Compound name

O-methyl [2-[(methoxycarbothioyldisulfanyl)carbothioyl-[2-[(methoxycarbothioyldisulfanyl)carbothioylamino]ethyl]amino]ethylcarbamothioyldisulfanyl]methanethioate

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]+	649.81478	334.7
[M+Na]+	671.79672	329.6
[M-H]-	647.80022	317.2
[M+NH4]+	666.84132	326.1
[M+K]+	687.77066	300.6
[M+H-H2O]+	631.80476	320.5
[M+HCOO]-	693.80570	299.1
[M+CH3COO]-	707.82135	249.9
[M+Na-2H]-	669.78217	335.4
[M]+	648.80695	296.1
[M]-	648.80805	296.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.81478

334.7

[M+Na]+

671.79672

329.6

[M-H]-

647.80022

317.2

[M+NH4]+

666.84132

326.1

[M+K]+

687.77066

300.6

[M+H-H2O]+

631.80476

320.5

[M+HCOO]-

693.80570

299.1

[M+CH3COO]-

707.82135

249.9

[M+Na-2H]-

669.78217

335.4

[M]+

648.80695

296.1

[M]-

648.80805

296.1

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

Nsc20871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe