CID 1418060

477329-56-9

Structural Information

Molecular Formula
C17H17N5O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N)C3=CN=CC=C3
InChI
InChI=1S/C17H17N5O2S/c1-2-24-14-7-5-13(6-8-14)22-16(12-4-3-9-19-10-12)20-21-17(22)25-11-15(18)23/h3-10H,2,11H2,1H3,(H2,18,23)
InChIKey
FUAPWRNCFQXRJS-UHFFFAOYSA-N
Compound name
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

355.1103 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11758 181.0
[M+Na]+ 378.09952 194.1
[M+NH4]+ 373.14412 186.7
[M+K]+ 394.07346 187.7
[M-H]- 354.10302 184.6
[M+Na-2H]- 376.08497 188.9
[M]+ 355.10975 184.2
[M]- 355.11085 184.2
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