CID 702457

4-(4-ethoxyphenyl)-5-phenyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C16H15N3OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CC=C3
InChI
InChI=1S/C16H15N3OS/c1-2-20-14-10-8-13(9-11-14)19-15(17-18-16(19)21)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,18,21)
InChIKey
AMDQXOKCDLEHPS-UHFFFAOYSA-N
Compound name
4-(4-ethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0936 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 167.7
[M+Na]+ 320.08282 183.3
[M+NH4]+ 315.12742 175.6
[M+K]+ 336.05676 174.9
[M-H]- 296.08632 172.3
[M+Na-2H]- 318.06827 177.1
[M]+ 297.09305 171.8
[M]- 297.09415 171.8
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.