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 182.9
[M+Na]+ 376.12026 191.7
[M-H]- 352.12376 188.2
[M+NH4]+ 371.16486 192.6
[M+K]+ 392.09420 184.9
[M+H-H2O]+ 336.12830 172.4
[M+HCOO]- 398.12924 198.4
[M+CH3COO]- 412.14489 192.5
[M+Na-2H]- 374.10571 183.2
[M]+ 353.13049 186.4
[M]- 353.13159 186.4
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