CID 801046

Alpha-[[4-allyl-5-(4-pyridinyl)-4h-1,2,4-triazole-3-yl]thio]acetophenone

Structural Information

Molecular Formula
C18H16N4OS
SMILES
C=CCN1C(=NN=C1SCC(=O)C2=CC=CC=C2)C3=CC=NC=C3
InChI
InChI=1S/C18H16N4OS/c1-2-12-22-17(15-8-10-19-11-9-15)20-21-18(22)24-13-16(23)14-6-4-3-5-7-14/h2-11H,1,12-13H2
InChIKey
CVHXNJZLGRNKAJ-UHFFFAOYSA-N
Compound name
1-phenyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.1045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.111776 178.6
[M+Na]+ 359.093718 187.7
[M-H]- 335.097224 183.5
[M+NH4]+ 354.138323 188.9
[M+K]+ 375.067658 180.5
[M+H-H2O]+ 319.101760 168.1
[M+HCOO]- 381.102701 193.3
[M+CH3COO]- 395.118351 188.4
[M+Na-2H]- 357.079166 178.5
[M]+ 336.10395142 181.6
[M]- 336.10504858 181.6
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.