PubChemLite - Schembl4603273 (C27H23ClN4O4S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CC3=CC(=C(C=C3)OC4=CC(=CC(=C4)C#N)C#N)Cl

InChI

InChI=1S/C27H23ClN4O4S/c28-25-15-19(4-9-26(25)36-23-13-20(17-29)12-21(14-23)18-30)16-27(33)31-22-5-7-24(8-6-22)37(34,35)32-10-2-1-3-11-32/h4-9,12-15H,1-3,10-11,16H2,(H,31,33)

InChIKey

IIUKBSCYWDJHQH-UHFFFAOYSA-N

Compound name

2-[3-chloro-4-(3,5-dicyanophenoxy)phenyl]-N-(4-piperidin-1-ylsulfonylphenyl)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]+	535.12013	231.2
[M+Na]+	557.10207	240.0
[M-H]-	533.10557	236.5
[M+NH4]+	552.14667	233.5
[M+K]+	573.07601	230.7
[M+H-H2O]+	517.11011	213.3
[M+HCOO]-	579.11105	232.0
[M+CH3COO]-	593.12670	253.6
[M+Na-2H]-	555.08752	226.9
[M]+	534.11230	223.7
[M]-	534.11340	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.12013

231.2

[M+Na]+

557.10207

240.0

[M-H]-

533.10557

236.5

[M+NH4]+

552.14667

233.5

[M+K]+

573.07601

230.7

[M+H-H2O]+

517.11011

213.3

[M+HCOO]-

579.11105

232.0

[M+CH3COO]-

593.12670

253.6

[M+Na-2H]-

555.08752

226.9

[M]+

534.11230

223.7

[M]-

534.11340

223.7

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

Schembl4603273

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe