PubChemLite - Chembl382630 (C23H17BrClF3N2O5S)

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)C(F)(F)F

InChI

InChI=1S/C23H17BrClF3N2O5S/c1-12-6-17(36(29,33)34)3-4-19(12)30-21(31)11-35-20-5-2-16(25)10-18(20)22(32)13-7-14(23(26,27)28)9-15(24)8-13/h2-10H,11H2,1H3,(H,30,31)(H2,29,33,34)

InChIKey

BPPUZZNZBFGNFL-UHFFFAOYSA-N

Compound name

2-[2-[3-bromo-5-(trifluoromethyl)benzoyl]-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]+	604.97548	218.4
[M+Na]+	626.95742	228.6
[M-H]-	602.96092	226.2
[M+NH4]+	622.00202	225.5
[M+K]+	642.93136	214.1
[M+H-H2O]+	586.96546	213.3
[M+HCOO]-	648.96640	224.2
[M+CH3COO]-	662.98205	250.8
[M+Na-2H]-	624.94287	218.5
[M]+	603.96765	239.1
[M]-	603.96875	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.97548

218.4

[M+Na]+

626.95742

228.6

[M-H]-

602.96092

226.2

[M+NH4]+

622.00202

225.5

[M+K]+

642.93136

214.1

[M+H-H2O]+

586.96546

213.3

[M+HCOO]-

648.96640

224.2

[M+CH3COO]-

662.98205

250.8

[M+Na-2H]-

624.94287

218.5

[M]+

603.96765

239.1

[M]-

603.96875

239.1

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

Chembl382630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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