CID 937411

577698-43-2

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 184.4
[M+NH4]+ 314.14338 176.3
[M+K]+ 335.07272 175.6
[M-H]- 295.10228 173.1
[M+Na-2H]- 317.08423 178.1
[M]+ 296.10901 172.5
[M]- 296.11011 172.5
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.