CID 6880121

478255-19-5

Structural Information

Molecular Formula
C17H13ClN4S
SMILES
C1=CC=C(C=C1)/C=C/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H13ClN4S/c18-15-10-4-9-14(12-15)16-20-21-17(23)22(16)19-11-5-8-13-6-2-1-3-7-13/h1-12H,(H,21,23)/b8-5+,19-11+
InChIKey
WNXMXIHAKAEEGC-CEGJKDKLSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.05493 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06221 178.1
[M+Na]+ 363.04415 194.1
[M+NH4]+ 358.08875 185.9
[M+K]+ 379.01809 183.9
[M-H]- 339.04765 183.4
[M+Na-2H]- 361.02960 187.7
[M]+ 340.05438 182.6
[M]- 340.05548 182.6
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.