CID 9690688

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

Structural Information

Molecular Formula
C15H10Cl2N4S
SMILES
C1=CC=C(C(=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl)Cl
InChI
InChI=1S/C15H10Cl2N4S/c16-12-7-3-1-5-10(12)9-18-21-14(19-20-15(21)22)11-6-2-4-8-13(11)17/h1-9H,(H,20,22)/b18-9+
InChIKey
OHQSFZHLLCFMMS-GIJQJNRQSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-(2-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.00034 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00762 176.9
[M+Na]+ 370.98956 189.2
[M-H]- 346.99306 183.1
[M+NH4]+ 366.03416 189.8
[M+K]+ 386.96350 179.7
[M+H-H2O]+ 330.99760 168.1
[M+HCOO]- 392.99854 185.5
[M+CH3COO]- 407.01419 187.6
[M+Na-2H]- 368.97501 177.0
[M]+ 347.99979 180.7
[M]- 348.00089 180.7
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.