CID 936882

3-((2-methylbenzyl)thio)-5-phenyl-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula
C16H16N4S
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2N)C3=CC=CC=C3
InChI
InChI=1S/C16H16N4S/c1-12-7-5-6-10-14(12)11-21-16-19-18-15(20(16)17)13-8-3-2-4-9-13/h2-10H,11,17H2,1H3
InChIKey
XDWJUWOUWLEINN-UHFFFAOYSA-N
Compound name
3-[(2-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.10956 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11684 167.4
[M+Na]+ 319.09878 182.4
[M+NH4]+ 314.14338 175.8
[M+K]+ 335.07272 174.0
[M-H]- 295.10228 173.3
[M+Na-2H]- 317.08423 177.3
[M]+ 296.10901 171.8
[M]- 296.11011 171.8
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

No patent data available for this compound.