CID 486527

Chembl199328

Structural Information

Molecular Formula
C23H18ClN3O5S
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)COC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C23H18ClN3O5S/c1-14-9-18(33(26,30)31)6-7-20(14)27-22(28)13-32-21-8-5-17(24)11-19(21)23(29)16-4-2-3-15(10-16)12-25/h2-11H,13H2,1H3,(H,27,28)(H2,26,30,31)
InChIKey
IJTWXTIWZPKVDV-UHFFFAOYSA-N
Compound name
2-[4-chloro-2-(3-cyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

483.06558 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.07286 226.3
[M+Na]+ 506.05480 235.5
[M-H]- 482.05830 233.9
[M+NH4]+ 501.09940 232.8
[M+K]+ 522.02874 228.5
[M+H-H2O]+ 466.06284 211.6
[M+HCOO]- 528.06378 235.3
[M+CH3COO]- 542.07943 244.2
[M+Na-2H]- 504.04025 224.0
[M]+ 483.06503 226.1
[M]- 483.06613 226.1
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