2,2'-dithiobis(n-(p-tert-butylthio)phenethylacetamidine) dihydrochloride (C28H42N4S4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)SC1=CC=C(C=C1)CCN=C(CSSCC(=NCCC2=CC=C(C=C2)SC(C)(C)C)N)N

InChI

InChI=1S/C28H42N4S4/c1-27(2,3)35-23-11-7-21(8-12-23)15-17-31-25(29)19-33-34-20-26(30)32-18-16-22-9-13-24(14-10-22)36-28(4,5)6/h7-14H,15-20H2,1-6H3,(H2,29,31)(H2,30,32)

InChIKey

WVPCASXEVDXPHL-UHFFFAOYSA-N

Compound name

2-[[2-amino-2-[2-(4-tert-butylsulfanylphenyl)ethylimino]ethyl]disulfanyl]-N'-[2-(4-tert-butylsulfanylphenyl)ethyl]ethanimidamide

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]+	563.236526	229.1
[M+Na]+	585.218468	228.5
[M-H]-	561.221974	230.1
[M+NH4]+	580.263073	232.8
[M+K]+	601.192408	215.8
[M+H-H2O]+	545.226510	218.0
[M+HCOO]-	607.227451	226.2
[M+CH3COO]-	621.243101	260.1
[M+Na-2H]-	583.203916	228.7
[M]+	562.22870142	227.5
[M]-	562.22979858	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.236526

229.1

[M+Na]+

585.218468

228.5

[M-H]-

561.221974

230.1

[M+NH4]+

580.263073

232.8

[M+K]+

601.192408

215.8

[M+H-H2O]+

545.226510

218.0

[M+HCOO]-

607.227451

226.2

[M+CH3COO]-

621.243101

260.1

[M+Na-2H]-

583.203916

228.7

[M]+

562.22870142

227.5

[M]-

562.22979858

227.5

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

2,2'-dithiobis(n-(p-tert-butylthio)phenethylacetamidine) dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe