CID 1264904

618426-42-9

Structural Information

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

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.154676 200.0
[M+Na]+ 449.136618 206.9
[M-H]- 425.140124 205.5
[M+NH4]+ 444.181223 206.2
[M+K]+ 465.110558 201.1
[M+H-H2O]+ 409.144660 189.1
[M+HCOO]- 471.145601 215.3
[M+CH3COO]- 485.161251 229.8
[M+Na-2H]- 447.122066 199.3
[M]+ 426.14685142 205.2
[M]- 426.14794858 205.2
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