PubChemLite - Schembl4604658 (C23H19BrClN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1C)OC2=CC(=CC(=C2)C#N)Cl)CC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)Br

InChI

InChI=1S/C23H19BrClN3O4S/c1-13-14(2)22(32-18-8-15(12-26)7-17(25)10-18)6-3-16(13)9-23(29)28-21-5-4-19(11-20(21)24)33(27,30)31/h3-8,10-11H,9H2,1-2H3,(H,28,29)(H2,27,30,31)

InChIKey

WSQWIPLXELOLLP-UHFFFAOYSA-N

Compound name

N-(2-bromo-4-sulfamoylphenyl)-2-[4-(3-chloro-5-cyanophenoxy)-2,3-dimethylphenyl]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]+	548.00408	220.0
[M+Na]+	569.98602	233.1
[M-H]-	545.98952	228.6
[M+NH4]+	565.03062	228.5
[M+K]+	585.95996	217.9
[M+H-H2O]+	529.99406	210.7
[M+HCOO]-	591.99500	229.7
[M+CH3COO]-	606.01065	249.2
[M+Na-2H]-	567.97147	218.9
[M]+	546.99625	236.4
[M]-	546.99735	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.00408

220.0

[M+Na]+

569.98602

233.1

[M-H]-

545.98952

228.6

[M+NH4]+

565.03062

228.5

[M+K]+

585.95996

217.9

[M+H-H2O]+

529.99406

210.7

[M+HCOO]-

591.99500

229.7

[M+CH3COO]-

606.01065

249.2

[M+Na-2H]-

567.97147

218.9

[M]+

546.99625

236.4

[M]-

546.99735

236.4

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

Schembl4604658

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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