CID 392158

Nsc692038

Structural Information

Molecular Formula
C8H5N3OS2
SMILES
CSC1=C(C(=O)NC(=C1C#N)S)C#N
InChI
InChI=1S/C8H5N3OS2/c1-14-6-4(2-9)7(12)11-8(13)5(6)3-10/h1H3,(H2,11,12,13)
InChIKey
MSSAIFDJGUDNBX-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

222.98741 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.99469 162.5
[M+Na]+ 245.97663 174.1
[M-H]- 221.98013 166.3
[M+NH4]+ 241.02123 174.6
[M+K]+ 261.95057 171.6
[M+H-H2O]+ 205.98467 148.2
[M+HCOO]- 267.98561 166.7
[M+CH3COO]- 282.00126 216.6
[M+Na-2H]- 243.96208 161.0
[M]+ 222.98686 156.7
[M]- 222.98796 156.7
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

patents stripe