CID 663193

577789-17-4

Structural Information

Molecular Formula
C21H22N6O3S
SMILES
CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C21H22N6O3S/c1-4-11-27-20(16-7-5-6-10-22-16)25-26-21(27)31-13-19(29)24-17-12-15(23-14(2)28)8-9-18(17)30-3/h4-10,12H,1,11,13H2,2-3H3,(H,23,28)(H,24,29)
InChIKey
RCZGJPUOHRPJKM-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

438.1474 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.15468 202.8
[M+Na]+ 461.13662 213.6
[M+NH4]+ 456.18122 206.2
[M+K]+ 477.11056 208.1
[M-H]- 437.14012 205.6
[M+Na-2H]- 459.12207 209.0
[M]+ 438.14685 205.2
[M]- 438.14795 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

literature stripe

Patent stripe

No patent data available for this compound.