CID 45850565

2-{2-[(4-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyridine

Structural Information

Molecular Formula
C15H14N4S
SMILES
C1=CC=C(C=C1)N2C=NN=C2SCCC3=CC=CC=N3
InChI
InChI=1S/C15H14N4S/c1-2-7-14(8-3-1)19-12-17-18-15(19)20-11-9-13-6-4-5-10-16-13/h1-8,10,12H,9,11H2
InChIKey
KOJFYYIYKVCOQM-UHFFFAOYSA-N
Compound name
2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0939 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.101176 162.3
[M+Na]+ 305.083118 172.0
[M-H]- 281.086624 167.2
[M+NH4]+ 300.127723 175.0
[M+K]+ 321.057058 165.7
[M+H-H2O]+ 265.091160 152.1
[M+HCOO]- 327.092101 178.6
[M+CH3COO]- 341.107751 173.5
[M+Na-2H]- 303.068566 165.5
[M]+ 282.09335142 164.6
[M]- 282.09444858 164.6
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.