PubChemLite - 2-[3-bromo-4-(3-cyano-5-difluoromethyl-phenoxy)-phenyl]-n-(2-methyl-4-sulfamoyl-phenyl)-acetamide (C23H18BrF2N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)CC2=CC(=C(C=C2)OC3=CC(=CC(=C3)C(F)F)C#N)Br

InChI

InChI=1S/C23H18BrF2N3O4S/c1-13-6-18(34(28,31)32)3-4-20(13)29-22(30)10-14-2-5-21(19(24)9-14)33-17-8-15(12-27)7-16(11-17)23(25)26/h2-9,11,23H,10H2,1H3,(H,29,30)(H2,28,31,32)

InChIKey

FEWQNVZXTCHARO-UHFFFAOYSA-N

Compound name

2-[3-bromo-4-[3-cyano-5-(difluoromethyl)phenoxy]phenyl]-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]+	550.02425	220.1
[M+Na]+	572.00619	231.0
[M-H]-	548.00969	225.6
[M+NH4]+	567.05079	226.9
[M+K]+	587.98013	216.9
[M+H-H2O]+	532.01423	208.1
[M+HCOO]-	594.01517	230.8
[M+CH3COO]-	608.03082	250.4
[M+Na-2H]-	569.99164	217.8
[M]+	549.01642	231.7
[M]-	549.01752	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.02425

220.1

[M+Na]+

572.00619

231.0

[M-H]-

548.00969

225.6

[M+NH4]+

567.05079

226.9

[M+K]+

587.98013

216.9

[M+H-H2O]+

532.01423

208.1

[M+HCOO]-

594.01517

230.8

[M+CH3COO]-

608.03082

250.4

[M+Na-2H]-

569.99164

217.8

[M]+

549.01642

231.7

[M]-

549.01752

231.7

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-methyl-4-sulfamoyl-phenyl)-acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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