CID 11197234

3-(2-anilinoethyl)-4-phenyl-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C16H16N4S
SMILES
C1=CC=C(C=C1)NCCC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C16H16N4S/c21-16-19-18-15(20(16)14-9-5-2-6-10-14)11-12-17-13-7-3-1-4-8-13/h1-10,17H,11-12H2,(H,19,21)
InChIKey
FPWMIMQJFZORFC-UHFFFAOYSA-N
Compound name
3-(2-anilinoethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.10956 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11684 166.0
[M+Na]+ 319.09878 175.0
[M-H]- 295.10228 171.1
[M+NH4]+ 314.14338 178.7
[M+K]+ 335.07272 166.9
[M+H-H2O]+ 279.10682 156.7
[M+HCOO]- 341.10776 183.0
[M+CH3COO]- 355.12341 176.6
[M+Na-2H]- 317.08423 168.6
[M]+ 296.10901 165.6
[M]- 296.11011 165.6
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.