CID 888684

4-ethyl-5-(4-pyridinyl)-3-(benzoylmethylthio)-4h-1,2,4-triazol

Structural Information

Molecular Formula
C17H16N4OS
SMILES
CCN1C(=NN=C1SCC(=O)C2=CC=CC=C2)C3=CC=NC=C3
InChI
InChI=1S/C17H16N4OS/c1-2-21-16(14-8-10-18-11-9-14)19-20-17(21)23-12-15(22)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKey
WHFGTWKZLDSSNT-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

324.1045 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11178 174.7
[M+Na]+ 347.09372 184.0
[M-H]- 323.09722 179.8
[M+NH4]+ 342.13832 185.6
[M+K]+ 363.06766 177.6
[M+H-H2O]+ 307.10176 164.4
[M+HCOO]- 369.10270 189.6
[M+CH3COO]- 383.11835 185.0
[M+Na-2H]- 345.07917 175.2
[M]+ 324.10395 178.1
[M]- 324.10505 178.1
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

patents stripe