CID 1264902

578735-59-8

Structural Information

Molecular Formula
C20H22N6O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)NC(=O)C)OC)C3=CC=CC=N3
InChI
InChI=1S/C20H22N6O3S/c1-4-26-19(15-7-5-6-10-21-15)24-25-20(26)30-12-18(28)23-16-11-14(22-13(2)27)8-9-17(16)29-3/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,28)
InChIKey
JXDSCPVFILAXQY-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

426.1474 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15468 199.4
[M+Na]+ 449.13662 210.4
[M+NH4]+ 444.18122 203.3
[M+K]+ 465.11056 205.1
[M-H]- 425.14012 202.5
[M+Na-2H]- 447.12207 205.9
[M]+ 426.14685 201.9
[M]- 426.14795 201.9
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