CID 767150

4-phenyl-5-m-tolyloxymethyl-4h-[1,2,4]triazole-3-thiol

Structural Information

Molecular Formula
C16H15N3OS
SMILES
CC1=CC(=CC=C1)OCC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C16H15N3OS/c1-12-6-5-9-14(10-12)20-11-15-17-18-16(21)19(15)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,21)
InChIKey
XKRZKPKIARXFOM-UHFFFAOYSA-N
Compound name
3-[(3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
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 167.3
[M+Na]+ 320.08282 177.8
[M-H]- 296.08632 172.9
[M+NH4]+ 315.12742 180.5
[M+K]+ 336.05676 170.5
[M+H-H2O]+ 280.09086 158.4
[M+HCOO]- 342.09180 183.4
[M+CH3COO]- 356.10745 178.6
[M+Na-2H]- 318.06827 168.2
[M]+ 297.09305 169.2
[M]- 297.09415 169.2
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