CID 3012535

4-(1h-1,2,4-triazol-3-ylsulfanylmethyl)pyridine

Structural Information

Molecular Formula
C8H8N4S
SMILES
C1=CN=CC=C1CSC2=NC=NN2
InChI
InChI=1S/C8H8N4S/c1-3-9-4-2-7(1)5-13-8-10-6-11-12-8/h1-4,6H,5H2,(H,10,11,12)
InChIKey
ZXQHHZXDFNYTAY-UHFFFAOYSA-N
Compound name
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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]+ 193.054246 137.4
[M+Na]+ 215.036188 147.4
[M-H]- 191.039694 138.1
[M+NH4]+ 210.080793 153.3
[M+K]+ 231.010128 142.9
[M+H-H2O]+ 175.044230 129.1
[M+HCOO]- 237.045171 153.1
[M+CH3COO]- 251.060821 149.6
[M+Na-2H]- 213.021636 141.9
[M]+ 192.04642142 137.8
[M]- 192.04751858 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.