CID 11971503

Pyridine, 2-((4-phenyl-5-(4-pyridinyl)-4h-1,2,4-triazol-3-yl)thio)-

Structural Information

Molecular Formula
C18H13N5S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SC3=CC=CC=N3)C4=CC=NC=C4
InChI
InChI=1S/C18H13N5S/c1-2-6-15(7-3-1)23-17(14-9-12-19-13-10-14)21-22-18(23)24-16-8-4-5-11-20-16/h1-13H
InChIKey
WETRVJGHSSLIOL-UHFFFAOYSA-N
Compound name
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.08917 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09645 175.0
[M+Na]+ 354.07839 185.7
[M-H]- 330.08189 181.9
[M+NH4]+ 349.12299 183.9
[M+K]+ 370.05233 177.3
[M+H-H2O]+ 314.08643 163.4
[M+HCOO]- 376.08737 190.0
[M+CH3COO]- 390.10302 185.2
[M+Na-2H]- 352.06384 178.2
[M]+ 331.08862 176.3
[M]- 331.08972 176.3
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.