CID 1990711

618414-89-4

Structural Information

Molecular Formula
C18H19N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C)C3=CC=CC=N3
InChI
InChI=1S/C18H19N5OS/c1-3-23-17(15-6-4-5-11-19-15)21-22-18(23)25-12-16(24)20-14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3,(H,20,24)
InChIKey
FVVORNCXHXLNPM-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

353.13104 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13832 182.3
[M+Na]+ 376.12026 196.0
[M+NH4]+ 371.16486 188.6
[M+K]+ 392.09420 188.6
[M-H]- 352.12376 186.5
[M+Na-2H]- 374.10571 190.8
[M]+ 353.13049 185.8
[M]- 353.13159 185.8
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

patents stripe