CID 4260353

4,5-bis(2-cyanoethylthio)-1,3-dithiol-2-one

Structural Information

Molecular Formula
C9H8N2OS4
SMILES
C(CSC1=C(SC(=O)S1)SCCC#N)C#N
InChI
InChI=1S/C9H8N2OS4/c10-3-1-5-13-7-8(14-6-2-4-11)16-9(12)15-7/h1-2,5-6H2
InChIKey
SIYHFUIJFJOCQE-UHFFFAOYSA-N
Compound name
3-[[5-(2-cyanoethylsulfanyl)-2-oxo-1,3-dithiol-4-yl]sulfanyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

287.95193 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.95921 184.2
[M+Na]+ 310.94115 195.8
[M-H]- 286.94465 189.9
[M+NH4]+ 305.98575 196.8
[M+K]+ 326.91509 192.1
[M+H-H2O]+ 270.94919 171.1
[M+HCOO]- 332.95013 182.6
[M+CH3COO]- 346.96578 224.0
[M+Na-2H]- 308.92660 181.2
[M]+ 287.95138 179.2
[M]- 287.95248 179.2
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