CID 1265296

345991-51-7

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CC1=C(C=C(C=C1)OCC2=NNC(=S)N2CC3=CC=CC=C3)C
InChI
InChI=1S/C18H19N3OS/c1-13-8-9-16(10-14(13)2)22-12-17-19-20-18(23)21(17)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKey
AVCHODUZKSHCCE-UHFFFAOYSA-N
Compound name
4-benzyl-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12488 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13216 176.2
[M+Na]+ 348.11410 186.7
[M-H]- 324.11760 181.8
[M+NH4]+ 343.15870 188.5
[M+K]+ 364.08804 178.9
[M+H-H2O]+ 308.12214 167.1
[M+HCOO]- 370.12308 191.6
[M+CH3COO]- 384.13873 186.9
[M+Na-2H]- 346.09955 175.4
[M]+ 325.12433 179.2
[M]- 325.12543 179.2
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.