CID 764365

328556-79-2

Structural Information

Molecular Formula
C17H17N3O2S
SMILES
CC1=CC(=CC=C1)OCC2=NNC(=S)N2C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H17N3O2S/c1-12-4-3-5-15(10-12)22-11-16-18-19-17(23)20(16)13-6-8-14(21-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,23)
InChIKey
HDOHNPZUXROXCK-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

327.10416 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11144 175.3
[M+Na]+ 350.09338 185.9
[M-H]- 326.09688 181.1
[M+NH4]+ 345.13798 187.4
[M+K]+ 366.06732 179.0
[M+H-H2O]+ 310.10142 166.2
[M+HCOO]- 372.10236 191.2
[M+CH3COO]- 386.11801 186.2
[M+Na-2H]- 348.07883 175.1
[M]+ 327.10361 179.3
[M]- 327.10471 179.3
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.