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 177.1
[M+Na]+ 347.13009 188.0
[M-H]- 323.13359 182.6
[M+NH4]+ 342.17469 188.9
[M+K]+ 363.10403 180.8
[M+H-H2O]+ 307.13813 167.0
[M+HCOO]- 369.13907 192.2
[M+CH3COO]- 383.15472 187.9
[M+Na-2H]- 345.11554 176.4
[M]+ 324.14032 181.6
[M]- 324.14142 181.6
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.