CID 1264905

618426-96-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
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

No literature data available for this compound.

Patent stripe

patents stripe