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]+ 337.11178 178.6
[M+Na]+ 359.09372 187.7
[M-H]- 335.09722 183.5
[M+NH4]+ 354.13832 188.9
[M+K]+ 375.06766 180.5
[M+H-H2O]+ 319.10176 168.1
[M+HCOO]- 381.10270 193.3
[M+CH3COO]- 395.11835 188.4
[M+Na-2H]- 357.07917 178.5
[M]+ 336.10395 181.6
[M]- 336.10505 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.