PubChemLite - Schembl4603536 (C23H20ClN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C#N)OC2=C(C=C(C=C2)CC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)C)Cl

InChI

InChI=1S/C23H20ClN3O4S/c1-14-10-18(32(26,29)30)5-6-20(14)27-23(28)12-16-3-8-22(19(24)11-16)31-21-7-4-17(13-25)9-15(21)2/h3-11H,12H2,1-2H3,(H,27,28)(H2,26,29,30)

InChIKey

YFCPXCYRPADZPU-UHFFFAOYSA-N

Compound name

2-[3-chloro-4-(4-cyano-2-methylphenoxy)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]+	470.09358	224.0
[M+Na]+	492.07552	234.3
[M-H]-	468.07902	231.9
[M+NH4]+	487.12012	231.6
[M+K]+	508.04946	226.7
[M+H-H2O]+	452.08356	209.4
[M+HCOO]-	514.08450	233.6
[M+CH3COO]-	528.10015	243.1
[M+Na-2H]-	490.06097	221.6
[M]+	469.08575	224.0
[M]-	469.08685	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.09358

224.0

[M+Na]+

492.07552

234.3

[M-H]-

468.07902

231.9

[M+NH4]+

487.12012

231.6

[M+K]+

508.04946

226.7

[M+H-H2O]+

452.08356

209.4

[M+HCOO]-

514.08450

233.6

[M+CH3COO]-

528.10015

243.1

[M+Na-2H]-

490.06097

221.6

[M]+

469.08575

224.0

[M]-

469.08685

224.0

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

Schembl4603536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe