CID 865934

482638-09-5

Structural Information

Molecular Formula
C15H13ClN4S
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)CNC3=CC(=CC=C3)Cl
InChI
InChI=1S/C15H13ClN4S/c16-11-5-4-6-12(9-11)17-10-14-18-19-15(21)20(14)13-7-2-1-3-8-13/h1-9,17H,10H2,(H,19,21)
InChIKey
QOKWUKPVAAEMBG-UHFFFAOYSA-N
Compound name
3-[(3-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.05493 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06221 170.1
[M+Na]+ 339.04415 185.8
[M+NH4]+ 334.08875 178.4
[M+K]+ 355.01809 176.6
[M-H]- 315.04765 175.4
[M+Na-2H]- 337.02960 179.9
[M]+ 316.05438 174.6
[M]- 316.05548 174.6
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

patents stripe