CID 717047

32362-88-2

Structural Information

Molecular Formula
C7H6N4S
SMILES
C1=CC(=CN=C1)C2=NC(=S)NN2
InChI
InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-2-1-3-8-4-5/h1-4H,(H2,9,10,11,12)
InChIKey
GAYWCADKXYCKCG-UHFFFAOYSA-N
Compound name
5-pyridin-3-yl-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3189
Patents

178.03131 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.03859 134.3
[M+Na]+ 201.02053 145.5
[M-H]- 177.02403 134.2
[M+NH4]+ 196.06513 150.3
[M+K]+ 216.99447 139.6
[M+H-H2O]+ 161.02857 126.8
[M+HCOO]- 223.02951 148.9
[M+CH3COO]- 237.04516 146.6
[M+Na-2H]- 199.00598 138.1
[M]+ 178.03076 132.2
[M]- 178.03186 132.2
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