CID 884767

4-[5-(benzylsulfanyl)-4h-1,2,4-triazol-3-yl]pyridine

Structural Information

Molecular Formula
C14H12N4S
SMILES
C1=CC=C(C=C1)CSC2=NNC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C14H12N4S/c1-2-4-11(5-3-1)10-19-14-16-13(17-18-14)12-6-8-15-9-7-12/h1-9H,10H2,(H,16,17,18)
InChIKey
JTTNDRXETJGQKP-UHFFFAOYSA-N
Compound name
4-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

268.07828 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08556 157.8
[M+Na]+ 291.06750 167.6
[M-H]- 267.07100 161.6
[M+NH4]+ 286.11210 170.4
[M+K]+ 307.04144 160.6
[M+H-H2O]+ 251.07554 148.3
[M+HCOO]- 313.07648 173.0
[M+CH3COO]- 327.09213 168.8
[M+Na-2H]- 289.05295 161.2
[M]+ 268.07773 158.1
[M]- 268.07883 158.1
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

No patent data available for this compound.