PubChemLite - Q20jny62lp (C18H20N6S8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NNC(=S)SSC(=S)NCCNC(=S)SSC(=S)NNC2=CC=CC=C2

InChI

InChI=1S/C18H20N6S8/c25-15(29-31-17(27)23-21-13-7-3-1-4-8-13)19-11-12-20-16(26)30-32-18(28)24-22-14-9-5-2-6-10-14/h1-10,21-22H,11-12H2,(H,19,25)(H,20,26)(H,23,27)(H,24,28)

InChIKey

SDBIIGLXBBORJH-UHFFFAOYSA-N

Compound name

2-[(anilinocarbamothioyldisulfanyl)carbothioylamino]ethylcarbamothioylsulfanyl N-anilinocarbamodithioate

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]+	576.95882	243.9
[M+Na]+	598.94076	242.2
[M-H]-	574.94426	233.6
[M+NH4]+	593.98536	240.9
[M+K]+	614.91470	216.6
[M+H-H2O]+	558.94880	233.0
[M+HCOO]-	620.94974	221.6
[M+CH3COO]-	634.96539	236.3
[M+Na-2H]-	596.92621	253.7
[M]+	575.95099	217.6
[M]-	575.95209	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.95882

243.9

[M+Na]+

598.94076

242.2

[M-H]-

574.94426

233.6

[M+NH4]+

593.98536

240.9

[M+K]+

614.91470

216.6

[M+H-H2O]+

558.94880

233.0

[M+HCOO]-

620.94974

221.6

[M+CH3COO]-

634.96539

236.3

[M+Na-2H]-

596.92621

253.7

[M]+

575.95099

217.6

[M]-

575.95209

217.6

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

Q20jny62lp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe