PubChemLite - Schembl4602275 (C26H21ClN4O5S)

Structural Information

Molecular Formula

SMILES

C1COCCN1S(=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/C26H21ClN4O5S/c27-24-14-18(1-6-25(24)36-22-12-19(16-28)11-20(13-22)17-29)15-26(32)30-21-2-4-23(5-3-21)37(33,34)31-7-9-35-10-8-31/h1-6,11-14H,7-10,15H2,(H,30,32)

InChIKey

QNZHYZYZLXNEBY-UHFFFAOYSA-N

Compound name

2-[3-chloro-4-(3,5-dicyanophenoxy)phenyl]-N-(4-morpholin-4-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]+	537.09938	228.4
[M+Na]+	559.08132	237.4
[M-H]-	535.08482	234.1
[M+NH4]+	554.12592	229.8
[M+K]+	575.05526	229.8
[M+H-H2O]+	519.08936	210.2
[M+HCOO]-	581.09030	229.1
[M+CH3COO]-	595.10595	253.4
[M+Na-2H]-	557.06677	225.1
[M]+	536.09155	221.9
[M]-	536.09265	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.09938

228.4

[M+Na]+

559.08132

237.4

[M-H]-

535.08482

234.1

[M+NH4]+

554.12592

229.8

[M+K]+

575.05526

229.8

[M+H-H2O]+

519.08936

210.2

[M+HCOO]-

581.09030

229.1

[M+CH3COO]-

595.10595

253.4

[M+Na-2H]-

557.06677

225.1

[M]+

536.09155

221.9

[M]-

536.09265

221.9

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

Schembl4602275

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe