CID 5800347

501112-81-8

Structural Information

Molecular Formula
C18H18N4S
SMILES
CCN1C(=NN=C1SC/C=C/C2=CC=CC=C2)C3=CC=NC=C3
InChI
InChI=1S/C18H18N4S/c1-2-22-17(16-10-12-19-13-11-16)20-21-18(22)23-14-6-9-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3/b9-6+
InChIKey
CHFMRUPUDYJYLU-RMKNXTFCSA-N
Compound name
4-[4-ethyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

322.1252 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13248 175.8
[M+Na]+ 345.11442 191.4
[M+NH4]+ 340.15902 183.4
[M+K]+ 361.08836 181.8
[M-H]- 321.11792 180.4
[M+Na-2H]- 343.09987 185.4
[M]+ 322.12465 179.9
[M]- 322.12575 179.9
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.