CID 3002241

4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide

Structural Information

Molecular Formula
C9H9N3S2
SMILES
C1=CN=C(C=C1SCCC#N)C(=S)N
InChI
InChI=1S/C9H9N3S2/c10-3-1-5-14-7-2-4-12-8(6-7)9(11)13/h2,4,6H,1,5H2,(H2,11,13)
InChIKey
GFJKKNOSXSNIDE-UHFFFAOYSA-N
Compound name
4-(2-cyanoethylsulfanyl)pyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

223.02379 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03107 151.8
[M+Na]+ 246.01301 161.4
[M-H]- 222.01651 153.8
[M+NH4]+ 241.05761 167.3
[M+K]+ 261.98695 157.0
[M+H-H2O]+ 206.02105 138.8
[M+HCOO]- 268.02199 160.4
[M+CH3COO]- 282.03764 200.3
[M+Na-2H]- 243.99846 151.9
[M]+ 223.02324 147.3
[M]- 223.02434 147.3
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

No patent data available for this compound.