CID 136741

4,5-dicyano-1,3-dithiol-2-one

Structural Information

Molecular Formula
C5N2OS2
SMILES
C(#N)C1=C(SC(=O)S1)C#N
InChI
InChI=1S/C5N2OS2/c6-1-3-4(2-7)10-5(8)9-3
InChIKey
BPDMXHRQYNWQSI-UHFFFAOYSA-N
Compound name
2-oxo-1,3-dithiole-4,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

167.9452 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.95248 157.5
[M+Na]+ 190.93442 170.4
[M-H]- 166.93792 163.6
[M+NH4]+ 185.97902 173.4
[M+K]+ 206.90836 168.0
[M+H-H2O]+ 150.94246 143.6
[M+HCOO]- 212.94340 164.7
[M+CH3COO]- 226.95905 209.5
[M+Na-2H]- 188.91987 156.4
[M]+ 167.94465 152.4
[M]- 167.94575 152.4
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