CID 788513

440638-20-0

Structural Information

Molecular Formula
C16H16N4S
SMILES
CCN1C(=NN=C1SCC2=CC=CC=C2)C3=CC=NC=C3
InChI
InChI=1S/C16H16N4S/c1-2-20-15(14-8-10-17-11-9-14)18-19-16(20)21-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKey
WWOIKNZOVDZDAT-UHFFFAOYSA-N
Compound name
4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

296.10956 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11684 167.3
[M+Na]+ 319.09878 177.5
[M-H]- 295.10228 172.4
[M+NH4]+ 314.14338 179.7
[M+K]+ 335.07272 170.8
[M+H-H2O]+ 279.10682 157.2
[M+HCOO]- 341.10776 183.2
[M+CH3COO]- 355.12341 178.4
[M+Na-2H]- 317.08423 169.2
[M]+ 296.10901 170.4
[M]- 296.11011 170.4
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.