CID 5275475

5-(1-phenoxy-ethyl)-4-phenyl-4h-[1,2,4]triazole-3-thiol

Structural Information

Molecular Formula
C16H15N3OS
SMILES
CC(C1=NNC(=S)N1C2=CC=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C16H15N3OS/c1-12(20-14-10-6-3-7-11-14)15-17-18-16(21)19(15)13-8-4-2-5-9-13/h2-12H,1H3,(H,18,21)
InChIKey
ISGSNPNONUXIMV-UHFFFAOYSA-N
Compound name
3-(1-phenoxyethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.0936 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 166.9
[M+Na]+ 320.08282 176.2
[M-H]- 296.08632 172.3
[M+NH4]+ 315.12742 179.7
[M+K]+ 336.05676 169.5
[M+H-H2O]+ 280.09086 157.9
[M+HCOO]- 342.09180 182.0
[M+CH3COO]- 356.10745 177.8
[M+Na-2H]- 318.06827 167.7
[M]+ 297.09305 167.9
[M]- 297.09415 167.9
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.