PubChemLite - Chembl203313 (C22H17BrCl2N2O5S)

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=CC(=CC(=C3)Br)Cl

InChI

InChI=1S/C22H17BrCl2N2O5S/c1-12-6-17(33(26,30)31)3-4-19(12)27-21(28)11-32-20-5-2-15(24)10-18(20)22(29)13-7-14(23)9-16(25)8-13/h2-10H,11H2,1H3,(H,27,28)(H2,26,30,31)

InChIKey

AIFBSHYMNHBOFH-UHFFFAOYSA-N

Compound name

2-[2-(3-bromo-5-chlorobenzoyl)-4-chlorophenoxy]-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]+	570.94911	206.0
[M+Na]+	592.93105	216.9
[M-H]-	568.93455	217.4
[M+NH4]+	587.97565	215.4
[M+K]+	608.90499	202.6
[M+H-H2O]+	552.93909	204.5
[M+HCOO]-	614.94003	212.1
[M+CH3COO]-	628.95568	244.4
[M+Na-2H]-	590.91650	207.0
[M]+	569.94128	231.4
[M]-	569.94238	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.94911

206.0

[M+Na]+

592.93105

216.9

[M-H]-

568.93455

217.4

[M+NH4]+

587.97565

215.4

[M+K]+

608.90499

202.6

[M+H-H2O]+

552.93909

204.5

[M+HCOO]-

614.94003

212.1

[M+CH3COO]-

628.95568

244.4

[M+Na-2H]-

590.91650

207.0

[M]+

569.94128

231.4

[M]-

569.94238

231.4

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

Chembl203313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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