PubChemLite - [(5e)-5-{4-[(2-chlorobenzyl)oxy]-3-methoxybenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid (C20H16ClNO5S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=S)S2)CC(=O)O)OCC3=CC=CC=C3Cl

InChI

InChI=1S/C20H16ClNO5S2/c1-26-16-8-12(9-17-19(25)22(10-18(23)24)20(28)29-17)6-7-15(16)27-11-13-4-2-3-5-14(13)21/h2-9H,10-11H2,1H3,(H,23,24)/b17-9+

InChIKey

YQJKLHKSEXGWOT-RQZCQDPDSA-N

Compound name

2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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]+	450.02312	200.4
[M+Na]+	472.00506	209.0
[M-H]-	448.00856	207.9
[M+NH4]+	467.04966	211.0
[M+K]+	487.97900	201.1
[M+H-H2O]+	432.01310	194.3
[M+HCOO]-	494.01404	205.2
[M+CH3COO]-	508.02969	222.5
[M+Na-2H]-	469.99051	194.6
[M]+	449.01529	207.1
[M]-	449.01639	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.02312

200.4

[M+Na]+

472.00506

209.0

[M-H]-

448.00856

207.9

[M+NH4]+

467.04966

211.0

[M+K]+

487.97900

201.1

[M+H-H2O]+

432.01310

194.3

[M+HCOO]-

494.01404

205.2

[M+CH3COO]-

508.02969

222.5

[M+Na-2H]-

469.99051

194.6

[M]+

449.01529

207.1

[M]-

449.01639

207.1

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

[(5e)-5-{4-[(2-chlorobenzyl)oxy]-3-methoxybenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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