CID 11748858

3-[2-(4-chloroanilino)ethyl]-4-(4-chlorophenyl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C16H14Cl2N4S
SMILES
C1=CC(=CC=C1NCCC2=NNC(=S)N2C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H14Cl2N4S/c17-11-1-5-13(6-2-11)19-10-9-15-20-21-16(23)22(15)14-7-3-12(18)4-8-14/h1-8,19H,9-10H2,(H,21,23)
InChIKey
FCWGPXTWBVQLJI-UHFFFAOYSA-N
Compound name
3-[2-(4-chloroanilino)ethyl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.03162 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.03890 179.8
[M+Na]+ 387.02084 190.9
[M-H]- 363.02434 184.5
[M+NH4]+ 382.06544 191.5
[M+K]+ 402.99478 181.0
[M+H-H2O]+ 347.02888 171.3
[M+HCOO]- 409.02982 186.6
[M+CH3COO]- 423.04547 189.6
[M+Na-2H]- 385.00629 179.5
[M]+ 364.03107 183.0
[M]- 364.03217 183.0
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.