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 167.3
[M+Na]+ 319.09878 177.4
[M-H]- 295.10228 173.7
[M+NH4]+ 314.14338 180.8
[M+K]+ 335.07272 170.4
[M+H-H2O]+ 279.10682 157.9
[M+HCOO]- 341.10776 185.0
[M+CH3COO]- 355.12341 178.7
[M+Na-2H]- 317.08423 168.6
[M]+ 296.10901 168.8
[M]- 296.11011 168.8
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.