CID 936316

573948-00-2

Structural Information

Molecular Formula
C18H20N4S
SMILES
CCN1C(=NN=C1SCC2=C(C=CC(=C2)C)C)C3=CC=CC=N3
InChI
InChI=1S/C18H20N4S/c1-4-22-17(16-7-5-6-10-19-16)20-21-18(22)23-12-15-11-13(2)8-9-14(15)3/h5-11H,4,12H2,1-3H3
InChIKey
FPXHIMBZEZSTQY-UHFFFAOYSA-N
Compound name
2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.14087 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14815 177.6
[M+Na]+ 347.13009 193.9
[M+NH4]+ 342.17469 185.5
[M+K]+ 363.10403 184.8
[M-H]- 323.13359 182.6
[M+Na-2H]- 345.11554 186.9
[M]+ 324.14032 182.1
[M]- 324.14142 182.1
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.