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]+ 283.10118 162.3
[M+Na]+ 305.08312 172.0
[M-H]- 281.08662 167.2
[M+NH4]+ 300.12772 175.0
[M+K]+ 321.05706 165.7
[M+H-H2O]+ 265.09116 152.1
[M+HCOO]- 327.09210 178.6
[M+CH3COO]- 341.10775 173.5
[M+Na-2H]- 303.06857 165.5
[M]+ 282.09335 164.6
[M]- 282.09445 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.