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]+ 427.15468 200.0
[M+Na]+ 449.13662 206.9
[M-H]- 425.14012 205.5
[M+NH4]+ 444.18122 206.2
[M+K]+ 465.11056 201.1
[M+H-H2O]+ 409.14466 189.1
[M+HCOO]- 471.14560 215.3
[M+CH3COO]- 485.16125 229.8
[M+Na-2H]- 447.12207 199.3
[M]+ 426.14685 205.2
[M]- 426.14795 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