PubChemLite - Chembl414840 (C22H20N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC=CC(=C3)C(=O)O

InChI

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

InChIKey

KVETYKHCSWJCBQ-PDGQHHTCSA-N

Compound name

3-[3-[(5Z)-5-[(4-ethoxyphenyl)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]+	457.08864	206.2
[M+Na]+	479.07058	211.5
[M-H]-	455.07408	212.5
[M+NH4]+	474.11518	214.7
[M+K]+	495.04452	204.1
[M+H-H2O]+	439.07862	198.4
[M+HCOO]-	501.07956	214.8
[M+CH3COO]-	515.09521	228.3
[M+Na-2H]-	477.05603	200.7
[M]+	456.08081	209.0
[M]-	456.08191	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.08864

206.2

[M+Na]+

479.07058

211.5

[M-H]-

455.07408

212.5

[M+NH4]+

474.11518

214.7

[M+K]+

495.04452

204.1

[M+H-H2O]+

439.07862

198.4

[M+HCOO]-

501.07956

214.8

[M+CH3COO]-

515.09521

228.3

[M+Na-2H]-

477.05603

200.7

[M]+

456.08081

209.0

[M]-

456.08191

209.0

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

Chembl414840

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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