CID 937411

4-(4-methyl-5-((2-methylbenzyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C16H16N4S
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2C)C3=CC=NC=C3
InChI
InChI=1S/C16H16N4S/c1-12-5-3-4-6-14(12)11-21-16-19-18-15(20(16)2)13-7-9-17-10-8-13/h3-10H,11H2,1-2H3
InChIKey
CHACNDPGUHPQGS-UHFFFAOYSA-N
Compound name
4-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

296.10956 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11684 168.1
[M+Na]+ 319.09878 179.1
[M-H]- 295.10228 173.6
[M+NH4]+ 314.14338 180.8
[M+K]+ 335.07272 172.4
[M+H-H2O]+ 279.10682 158.2
[M+HCOO]- 341.10776 183.9
[M+CH3COO]- 355.12341 179.4
[M+Na-2H]- 317.08423 169.2
[M]+ 296.10901 171.5
[M]- 296.11011 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.