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 169.3
[M+Na]+ 339.04415 180.0
[M-H]- 315.04765 174.6
[M+NH4]+ 334.08875 182.2
[M+K]+ 355.01809 170.9
[M+H-H2O]+ 299.05219 160.5
[M+HCOO]- 361.05313 181.7
[M+CH3COO]- 375.06878 180.1
[M+Na-2H]- 337.02960 171.0
[M]+ 316.05438 170.8
[M]- 316.05548 170.8
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