PubChemLite - Chembl271451 (C22H17ClN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)COC2=C(C=C(C=C2)Cl)C(=O)C3=CN=CC(=C3)C#N

InChI

InChI=1S/C22H17ClN4O5S/c1-13-6-17(33(25,30)31)3-4-19(13)27-21(28)12-32-20-5-2-16(23)8-18(20)22(29)15-7-14(9-24)10-26-11-15/h2-8,10-11H,12H2,1H3,(H,27,28)(H2,25,30,31)

InChIKey

CSGMCSJYBVKFTQ-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(5-cyanopyridine-3-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)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]+	485.06810	223.5
[M+Na]+	507.05004	232.5
[M-H]-	483.05354	229.7
[M+NH4]+	502.09464	228.5
[M+K]+	523.02398	225.9
[M+H-H2O]+	467.05808	207.9
[M+HCOO]-	529.05902	231.4
[M+CH3COO]-	543.07467	243.9
[M+Na-2H]-	505.03549	221.8
[M]+	484.06027	223.0
[M]-	484.06137	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.06810

223.5

[M+Na]+

507.05004

232.5

[M-H]-

483.05354

229.7

[M+NH4]+

502.09464

228.5

[M+K]+

523.02398

225.9

[M+H-H2O]+

467.05808

207.9

[M+HCOO]-

529.05902

231.4

[M+CH3COO]-

543.07467

243.9

[M+Na-2H]-

505.03549

221.8

[M]+

484.06027

223.0

[M]-

484.06137

223.0

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

Chembl271451

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe