PubChemLite - Chembl484400 (C20H15BrN2O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)O)NC(=O)CCN2C(=O)/C(=C/C3=CC(=CC=C3)Br)/SC2=S

InChI

InChI=1S/C20H15BrN2O4S2/c21-13-5-3-4-12(10-13)11-16-18(25)23(20(28)29-16)9-8-17(24)22-15-7-2-1-6-14(15)19(26)27/h1-7,10-11H,8-9H2,(H,22,24)(H,26,27)/b16-11-

InChIKey

BKVHATJJHRRLSB-WJDWOHSUSA-N

Compound name

2-[3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic 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]+	490.97295	189.0
[M+Na]+	512.95489	198.7
[M-H]-	488.95839	198.1
[M+NH4]+	507.99949	200.7
[M+K]+	528.92883	183.3
[M+H-H2O]+	472.96293	188.2
[M+HCOO]-	534.96387	196.8
[M+CH3COO]-	548.97952	227.4
[M+Na-2H]-	510.94034	187.0
[M]+	489.96512	208.3
[M]-	489.96622	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.97295

189.0

[M+Na]+

512.95489

198.7

[M-H]-

488.95839

198.1

[M+NH4]+

507.99949

200.7

[M+K]+

528.92883

183.3

[M+H-H2O]+

472.96293

188.2

[M+HCOO]-

534.96387

196.8

[M+CH3COO]-

548.97952

227.4

[M+Na-2H]-

510.94034

187.0

[M]+

489.96512

208.3

[M]-

489.96622

208.3

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

Chembl484400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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