CID 2818208

4,5-bis(2-cyanoethylthio)-1,3-dithiole-2-thione

Structural Information

Molecular Formula
C9H8N2S5
SMILES
C(CSC1=C(SC(=S)S1)SCCC#N)C#N
InChI
InChI=1S/C9H8N2S5/c10-3-1-5-13-7-8(14-6-2-4-11)16-9(12)15-7/h1-2,5-6H2
InChIKey
DRMGXZWMQXEMKB-UHFFFAOYSA-N
Compound name
3-[[5-(2-cyanoethylsulfanyl)-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

21
Patents

303.9291 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.93638 191.6
[M+Na]+ 326.91832 203.0
[M-H]- 302.92182 196.8
[M+NH4]+ 321.96292 203.2
[M+K]+ 342.89226 198.2
[M+H-H2O]+ 286.92636 179.1
[M+HCOO]- 348.92730 185.8
[M+CH3COO]- 362.94295 196.3
[M+Na-2H]- 324.90377 188.4
[M]+ 303.92855 184.1
[M]- 303.92965 184.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe