PubChemLite - Chembl176113 (C22H20N2O5S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC(=C(C=C3)O)C(=O)O

InChI

InChI=1S/C22H20N2O5S2/c1-2-13-3-5-14(6-4-13)11-18-20(27)24(22(30)31-18)10-9-19(26)23-15-7-8-17(25)16(12-15)21(28)29/h3-8,11-12,25H,2,9-10H2,1H3,(H,23,26)(H,28,29)/b18-11-

InChIKey

HRDXQLYCMBCNCX-WQRHYEAKSA-N

Compound name

5-[3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic 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]+	457.08864	205.5
[M+Na]+	479.07058	210.9
[M-H]-	455.07408	210.7
[M+NH4]+	474.11518	213.4
[M+K]+	495.04452	202.8
[M+H-H2O]+	439.07862	198.2
[M+HCOO]-	501.07956	212.4
[M+CH3COO]-	515.09521	227.7
[M+Na-2H]-	477.05603	199.1
[M]+	456.08081	206.9
[M]-	456.08191	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.08864

205.5

[M+Na]+

479.07058

210.9

[M-H]-

455.07408

210.7

[M+NH4]+

474.11518

213.4

[M+K]+

495.04452

202.8

[M+H-H2O]+

439.07862

198.2

[M+HCOO]-

501.07956

212.4

[M+CH3COO]-

515.09521

227.7

[M+Na-2H]-

477.05603

199.1

[M]+

456.08081

206.9

[M]-

456.08191

206.9

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

Chembl176113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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