CID 822683

4-benzyl-5-(2,4-dichlorophenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C15H11Cl2N3S
SMILES
C1=CC=C(C=C1)CN2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H11Cl2N3S/c16-11-6-7-12(13(17)8-11)14-18-19-15(21)20(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21)
InChIKey
GZXSVNPTIUQBIB-UHFFFAOYSA-N
Compound name
4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

335.00507 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.01235 171.8
[M+Na]+ 357.99429 184.3
[M-H]- 333.99779 176.8
[M+NH4]+ 353.03889 185.0
[M+K]+ 373.96823 174.8
[M+H-H2O]+ 318.00233 163.7
[M+HCOO]- 380.00327 177.9
[M+CH3COO]- 394.01892 182.6
[M+Na-2H]- 355.97974 171.1
[M]+ 335.00452 175.3
[M]- 335.00562 175.3
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

patents stripe