CID 6880420

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

Structural Information

Molecular Formula
C16H12Cl2N4OS
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H12Cl2N4OS/c1-23-14-5-3-2-4-11(14)15-20-21-16(24)22(15)19-9-10-6-7-12(17)13(18)8-10/h2-9H,1H3,(H,21,24)/b19-9+
InChIKey
XEZVKKNUHZDXFQ-DJKKODMXSA-N
Compound name
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0109 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.01818 185.8
[M+Na]+ 401.00012 202.5
[M+NH4]+ 396.04472 193.4
[M+K]+ 416.97406 192.7
[M-H]- 377.00362 190.8
[M+Na-2H]- 398.98557 194.5
[M]+ 378.01035 190.7
[M]- 378.01145 190.7
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.