CID 199148

3770-47-6

Structural Information

Molecular Formula
C8H8N4S
SMILES
CSC1=NNC(=N1)C2=CC=NC=C2
InChI
InChI=1S/C8H8N4S/c1-13-8-10-7(11-12-8)6-2-4-9-5-3-6/h2-5H,1H3,(H,10,11,12)
InChIKey
XSWFUYNRLMZIRB-UHFFFAOYSA-N
Compound name
4-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

192.04697 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05425 139.0
[M+Na]+ 215.03619 152.7
[M+NH4]+ 210.08079 147.0
[M+K]+ 231.01013 146.0
[M-H]- 191.03969 140.8
[M+Na-2H]- 213.02164 146.7
[M]+ 192.04642 141.8
[M]- 192.04752 141.8
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