PubChemLite - (2z,5z)-5-(1,3-benzodioxol-5-ylmethylene)-3-(4-ethoxyphenyl)-2-(2-pyridylimino)thiazolidin-4-one (C24H19N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N\2C(=O)/C(=C/C3=CC4=C(C=C3)OCO4)/S/C2=N\C5=CC=CC=N5

InChI

InChI=1S/C24H19N3O4S/c1-2-29-18-9-7-17(8-10-18)27-23(28)21(32-24(27)26-22-5-3-4-12-25-22)14-16-6-11-19-20(13-16)31-15-30-19/h3-14H,2,15H2,1H3/b21-14-,26-24-

InChIKey

MICGJQYZAAGQCK-ZHUSSGSBSA-N

Compound name

(2Z,5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-ethoxyphenyl)-2-pyridin-2-ylimino-1,3-thiazolidin-4-one

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]+	446.11690	205.8
[M+Na]+	468.09884	214.5
[M-H]-	444.10234	220.1
[M+NH4]+	463.14344	214.9
[M+K]+	484.07278	210.7
[M+H-H2O]+	428.10688	197.3
[M+HCOO]-	490.10782	221.6
[M+CH3COO]-	504.12347	215.7
[M+Na-2H]-	466.08429	203.6
[M]+	445.10907	210.5
[M]-	445.11017	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.11690

205.8

[M+Na]+

468.09884

214.5

[M-H]-

444.10234

220.1

[M+NH4]+

463.14344

214.9

[M+K]+

484.07278

210.7

[M+H-H2O]+

428.10688

197.3

[M+HCOO]-

490.10782

221.6

[M+CH3COO]-

504.12347

215.7

[M+Na-2H]-

466.08429

203.6

[M]+

445.10907

210.5

[M]-

445.11017

210.5

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

(2z,5z)-5-(1,3-benzodioxol-5-ylmethylene)-3-(4-ethoxyphenyl)-2-(2-pyridylimino)thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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