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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.