CID 764333

4-(4-methylphenyl)-5-(phenoxymethyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C16H15N3OS
SMILES
CC1=CC=C(C=C1)N2C(=NNC2=S)COC3=CC=CC=C3
InChI
InChI=1S/C16H15N3OS/c1-12-7-9-13(10-8-12)19-15(17-18-16(19)21)11-20-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,21)
InChIKey
KHMGQCYNQSFECJ-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
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 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

No patent data available for this compound.