PubChemLite - Chembl426480 (C23H19ClN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C(=O)C2=C(C=CC(=C2)Cl)OCC(=O)NC3=C(N=C(C=C3)S(=O)(=O)N)C)C#N

InChI

InChI=1S/C23H19ClN4O5S/c1-13-7-15(11-25)9-16(8-13)23(30)18-10-17(24)3-5-20(18)33-12-21(29)28-19-4-6-22(27-14(19)2)34(26,31)32/h3-10H,12H2,1-2H3,(H,28,29)(H2,26,31,32)

InChIKey

KLMNQDGJZUNXGC-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]-N-(2-methyl-6-sulfamoylpyridin-3-yl)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	499.08376	227.4
[M+Na]+	521.06570	236.6
[M-H]-	497.06920	233.8
[M+NH4]+	516.11030	232.1
[M+K]+	537.03964	230.2
[M+H-H2O]+	481.07374	211.9
[M+HCOO]-	543.07468	235.0
[M+CH3COO]-	557.09033	247.7
[M+Na-2H]-	519.05115	224.7
[M]+	498.07593	227.6
[M]-	498.07703	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.08376

227.4

[M+Na]+

521.06570

236.6

[M-H]-

497.06920

233.8

[M+NH4]+

516.11030

232.1

[M+K]+

537.03964

230.2

[M+H-H2O]+

481.07374

211.9

[M+HCOO]-

543.07468

235.0

[M+CH3COO]-

557.09033

247.7

[M+Na-2H]-

519.05115

224.7

[M]+

498.07593

227.6

[M]-

498.07703

227.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl426480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe