PubChemLite - 867365-76-2 (C21H13BrCl2FN3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1S(=O)(=O)N)Cl)NC(=O)CC2=C(C(=C(C=C2)Br)OC3=CC(=CC(=C3)C#N)Cl)F

InChI

InChI=1S/C21H13BrCl2FN3O4S/c22-16-3-1-12(20(25)21(16)32-14-6-11(10-26)5-13(23)8-14)7-19(29)28-18-4-2-15(9-17(18)24)33(27,30)31/h1-6,8-9H,7H2,(H,28,29)(H2,27,30,31)

InChIKey

SBUUICLVCQQMFP-UHFFFAOYSA-N

Compound name

2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-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]+	571.92438	216.8
[M+Na]+	593.90632	231.3
[M-H]-	569.90982	224.2
[M+NH4]+	588.95092	225.2
[M+K]+	609.88026	215.3
[M+H-H2O]+	553.91436	208.2
[M+HCOO]-	615.91530	222.3
[M+CH3COO]-	629.93095	249.3
[M+Na-2H]-	591.89177	215.9
[M]+	570.91655	233.1
[M]-	570.91765	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.92438

216.8

[M+Na]+

593.90632

231.3

[M-H]-

569.90982

224.2

[M+NH4]+

588.95092

225.2

[M+K]+

609.88026

215.3

[M+H-H2O]+

553.91436

208.2

[M+HCOO]-

615.91530

222.3

[M+CH3COO]-

629.93095

249.3

[M+Na-2H]-

591.89177

215.9

[M]+

570.91655

233.1

[M]-

570.91765

233.1

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

867365-76-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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