CID 702852

Mls000687326

Structural Information

Molecular Formula
C8H8N4S
SMILES
C1=CC=NC(=C1)CSC2=NC=NN2
InChI
InChI=1S/C8H8N4S/c1-2-4-9-7(3-1)5-13-8-10-6-11-12-8/h1-4,6H,5H2,(H,10,11,12)
InChIKey
PEWZGGDSCHGSLF-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

192.04697 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05425 137.4
[M+Na]+ 215.03619 147.4
[M-H]- 191.03969 138.1
[M+NH4]+ 210.08079 153.3
[M+K]+ 231.01013 142.9
[M+H-H2O]+ 175.04423 129.1
[M+HCOO]- 237.04517 153.1
[M+CH3COO]- 251.06082 149.6
[M+Na-2H]- 213.02164 141.9
[M]+ 192.04642 137.8
[M]- 192.04752 137.8
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