PubChemLite - Schembl6816050 (C21H16Cl3N3O5S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC3=CC(=C(C=C3S(=O)(=O)O)Cl)Cl)Cl

InChI

InChI=1S/C21H16Cl3N3O5S2/c1-11(28)25-12-2-4-13(5-3-12)26-21(33)27-14-6-7-18(17(24)8-14)32-19-9-15(22)16(23)10-20(19)34(29,30)31/h2-10H,1H3,(H,25,28)(H2,26,27,33)(H,29,30,31)

InChIKey

WPWSWMMLFPSRSF-UHFFFAOYSA-N

Compound name

2-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenoxy]-4,5-dichlorobenzenesulfonic acid

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]+	559.96698	213.2
[M+Na]+	581.94892	219.6
[M-H]-	557.95242	220.4
[M+NH4]+	576.99352	218.8
[M+K]+	597.92286	212.2
[M+H-H2O]+	541.95696	208.3
[M+HCOO]-	603.95790	211.7
[M+CH3COO]-	617.97355	245.2
[M+Na-2H]-	579.93437	213.8
[M]+	558.95915	220.2
[M]-	558.96025	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.96698

213.2

[M+Na]+

581.94892

219.6

[M-H]-

557.95242

220.4

[M+NH4]+

576.99352

218.8

[M+K]+

597.92286

212.2

[M+H-H2O]+

541.95696

208.3

[M+HCOO]-

603.95790

211.7

[M+CH3COO]-

617.97355

245.2

[M+Na-2H]-

579.93437

213.8

[M]+

558.95915

220.2

[M]-

558.96025

220.2

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

Schembl6816050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe