CID 3140140

333331-30-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.13104 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.