PubChemLite - 4-((5z)-5-{1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxo-1,2-dihydro-3h-indol-3-ylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid (C23H18ClN3O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)/C(=C/3\C(=O)N(C(=S)S3)CCCC(=O)O)/C(=O)N2CC(=O)NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H18ClN3O5S2/c24-13-7-9-14(10-8-13)25-17(28)12-27-16-5-2-1-4-15(16)19(21(27)31)20-22(32)26(23(33)34-20)11-3-6-18(29)30/h1-2,4-5,7-10H,3,6,11-12H2,(H,25,28)(H,29,30)/b20-19-

InChIKey

JLNRNDPZNJUALJ-VXPUYCOJSA-N

Compound name

4-[(5Z)-5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic 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]+	516.04494	219.5
[M+Na]+	538.02688	227.1
[M-H]-	514.03038	226.6
[M+NH4]+	533.07148	228.6
[M+K]+	554.00082	219.1
[M+H-H2O]+	498.03492	214.7
[M+HCOO]-	560.03586	221.8
[M+CH3COO]-	574.05151	237.3
[M+Na-2H]-	536.01233	212.3
[M]+	515.03711	224.6
[M]-	515.03821	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.04494

219.5

[M+Na]+

538.02688

227.1

[M-H]-

514.03038

226.6

[M+NH4]+

533.07148

228.6

[M+K]+

554.00082

219.1

[M+H-H2O]+

498.03492

214.7

[M+HCOO]-

560.03586

221.8

[M+CH3COO]-

574.05151

237.3

[M+Na-2H]-

536.01233

212.3

[M]+

515.03711

224.6

[M]-

515.03821

224.6

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

4-((5z)-5-{1-[2-(4-chloroanilino)-2-oxoethyl]-2-oxo-1,2-dihydro-3h-indol-3-ylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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