PubChemLite - Bis(2-cyanoethyl) n,n'-(dithiobis((methylimino)carbonyloxy))diethanimidothioate (C14H20N6O4S4)

Structural Information

Molecular Formula

SMILES

C/C(=N/OC(=O)N(SSN(C(=O)O/N=C(\SCCC#N)/C)C)C)/SCCC#N

InChI

InChI=1S/C14H20N6O4S4/c1-11(25-9-5-7-15)17-23-13(21)19(3)27-28-20(4)14(22)24-18-12(2)26-10-6-8-16/h5-6,9-10H2,1-4H3/b17-11-,18-12-

InChIKey

DJAOCULFXRMRKX-WHYMJUELSA-N

Compound name

2-cyanoethyl (1Z)-N-[[[[(Z)-1-(2-cyanoethylsulfanyl)ethylideneamino]oxycarbonyl-methylamino]disulfanyl]-methylcarbamoyl]oxyethanimidothioate

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]+	465.05016	212.3
[M+Na]+	487.03210	214.7
[M-H]-	463.03560	216.1
[M+NH4]+	482.07670	218.1
[M+K]+	503.00604	215.9
[M+H-H2O]+	447.04014	195.5
[M+HCOO]-	509.04108	208.9
[M+CH3COO]-	523.05673	252.4
[M+Na-2H]-	485.01755	209.3
[M]+	464.04233	208.1
[M]-	464.04343	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.05016

212.3

[M+Na]+

487.03210

214.7

[M-H]-

463.03560

216.1

[M+NH4]+

482.07670

218.1

[M+K]+

503.00604

215.9

[M+H-H2O]+

447.04014

195.5

[M+HCOO]-

509.04108

208.9

[M+CH3COO]-

523.05673

252.4

[M+Na-2H]-

485.01755

209.3

[M]+

464.04233

208.1

[M]-

464.04343

208.1

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

Bis(2-cyanoethyl) n,n'-(dithiobis((methylimino)carbonyloxy))diethanimidothioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe