CID 11464003

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

Structural Information

Molecular Formula
C16H14BrClN4S
SMILES
C1=CC(=CC=C1NCCC2=NNC(=S)N2C3=CC=C(C=C3)Br)Cl
InChI
InChI=1S/C16H14BrClN4S/c17-11-1-7-14(8-2-11)22-15(20-21-16(22)23)9-10-19-13-5-3-12(18)4-6-13/h1-8,19H,9-10H2,(H,21,23)
InChIKey
QRNKZVPIIKIJJU-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.9811 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.98838 172.8
[M+Na]+ 430.97032 187.0
[M-H]- 406.97382 181.0
[M+NH4]+ 426.01492 186.7
[M+K]+ 446.94426 170.2
[M+H-H2O]+ 390.97836 171.3
[M+HCOO]- 452.97930 183.5
[M+CH3COO]- 466.99495 185.4
[M+Na-2H]- 428.95577 175.8
[M]+ 407.98055 193.8
[M]- 407.98165 193.8
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.