CID 6878616

5-(3-chlorophenyl)-4-((2,4-dichlorobenzylidene)amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C15H9Cl3N4S
SMILES
C1=CC(=CC(=C1)Cl)C2=NNC(=S)N2/N=C/C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H9Cl3N4S/c16-11-3-1-2-9(6-11)14-20-21-15(23)22(14)19-8-10-4-5-12(17)7-13(10)18/h1-8H,(H,21,23)/b19-8+
InChIKey
KJHPIOGPBMJZQM-UFWORHAWSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.96136 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.96864 183.2
[M+Na]+ 404.95058 195.8
[M-H]- 380.95408 188.3
[M+NH4]+ 399.99518 195.0
[M+K]+ 420.92452 186.3
[M+H-H2O]+ 364.95862 174.8
[M+HCOO]- 426.95956 186.2
[M+CH3COO]- 440.97521 192.9
[M+Na-2H]- 402.93603 181.5
[M]+ 381.96081 187.3
[M]- 381.96191 187.3
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.