PubChemLite - 2-[3-bromo-4-(3-cyano-5-difluoromethyl-phenoxy)-phenyl]-n-(2-bromo-4-sulfamoyl-phenyl)-acetamide (C22H15Br2F2N3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(=O)NC2=C(C=C(C=C2)S(=O)(=O)N)Br)Br)OC3=CC(=CC(=C3)C(F)F)C#N

InChI

InChI=1S/C22H15Br2F2N3O4S/c23-17-10-16(34(28,31)32)2-3-19(17)29-21(30)8-12-1-4-20(18(24)7-12)33-15-6-13(11-27)5-14(9-15)22(25)26/h1-7,9-10,22H,8H2,(H,29,30)(H2,28,31,32)

InChIKey

KONBCDIAWBJDCI-UHFFFAOYSA-N

Compound name

2-[3-bromo-4-[3-cyano-5-(difluoromethyl)phenoxy]phenyl]-N-(2-bromo-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]+	613.91908	201.2
[M+Na]+	635.90102	210.8
[M-H]-	611.90452	205.6
[M+NH4]+	630.94562	207.8
[M+K]+	651.87496	193.4
[M+H-H2O]+	595.90906	197.8
[M+HCOO]-	657.91000	210.4
[M+CH3COO]-	671.92565	252.5
[M+Na-2H]-	633.88647	200.5
[M]+	612.91125	226.6
[M]-	612.91235	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.91908

201.2

[M+Na]+

635.90102

210.8

[M-H]-

611.90452

205.6

[M+NH4]+

630.94562

207.8

[M+K]+

651.87496

193.4

[M+H-H2O]+

595.90906

197.8

[M+HCOO]-

657.91000

210.4

[M+CH3COO]-

671.92565

252.5

[M+Na-2H]-

633.88647

200.5

[M]+

612.91125

226.6

[M]-

612.91235

226.6

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

2-[3-bromo-4-(3-cyano-5-difluoromethyl-phenoxy)-phenyl]-n-(2-bromo-4-sulfamoyl-phenyl)-acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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