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

19
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.