PubChemLite - Schembl4604831 (C21H14Cl3N3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(=O)NC2=C(C=C(C=C2)S(=O)(=O)N)Cl)Cl)OC3=C(C=CC(=C3)C#N)Cl

InChI

InChI=1S/C21H14Cl3N3O4S/c22-15-4-1-13(11-25)8-20(15)31-19-6-2-12(7-17(19)24)9-21(28)27-18-5-3-14(10-16(18)23)32(26,29)30/h1-8,10H,9H2,(H,27,28)(H2,26,29,30)

InChIKey

FSQKQKNNOUSLKU-UHFFFAOYSA-N

Compound name

2-[3-chloro-4-(2-chloro-5-cyanophenoxy)phenyl]-N-(2-chloro-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]+	509.98433	223.4
[M+Na]+	531.96627	234.9
[M-H]-	507.96977	230.3
[M+NH4]+	527.01087	230.6
[M+K]+	547.94021	226.6
[M+H-H2O]+	491.97431	211.4
[M+HCOO]-	553.97525	224.9
[M+CH3COO]-	567.99090	244.3
[M+Na-2H]-	529.95172	220.9
[M]+	508.97650	225.0
[M]-	508.97760	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.98433

223.4

[M+Na]+

531.96627

234.9

[M-H]-

507.96977

230.3

[M+NH4]+

527.01087

230.6

[M+K]+

547.94021

226.6

[M+H-H2O]+

491.97431

211.4

[M+HCOO]-

553.97525

224.9

[M+CH3COO]-

567.99090

244.3

[M+Na-2H]-

529.95172

220.9

[M]+

508.97650

225.0

[M]-

508.97760

225.0

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

Schembl4604831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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