CID 1136184

333418-84-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

353.13104 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.138316 182.9
[M+Na]+ 376.120258 191.7
[M-H]- 352.123764 188.2
[M+NH4]+ 371.164863 192.6
[M+K]+ 392.094198 184.9
[M+H-H2O]+ 336.128300 172.4
[M+HCOO]- 398.129241 198.4
[M+CH3COO]- 412.144891 192.5
[M+Na-2H]- 374.105706 183.2
[M]+ 353.13049142 186.4
[M]- 353.13158858 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

No literature data available for this compound.

Patent stripe

patents stripe