PubChemLite - Ethyl 2-[3-(4-butoxybenzoyl)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C28H27ClN2O6S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC)C)C4=CC=C(C=C4)Cl)/O

InChI

InChI=1S/C28H27ClN2O6S/c1-4-6-15-37-20-13-9-18(10-14-20)23(32)21-22(17-7-11-19(29)12-8-17)31(26(34)24(21)33)28-30-16(3)25(38-28)27(35)36-5-2/h7-14,22,32H,4-6,15H2,1-3H3/b23-21-

InChIKey

MFXMGPRYSJWHEW-LNVKXUELSA-N

Compound name

ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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]+	555.13508	232.1
[M+Na]+	577.11702	239.3
[M-H]-	553.12052	242.5
[M+NH4]+	572.16162	238.6
[M+K]+	593.09096	233.0
[M+H-H2O]+	537.12506	224.3
[M+HCOO]-	599.12600	239.6
[M+CH3COO]-	613.14165	245.3
[M+Na-2H]-	575.10247	221.2
[M]+	554.12725	241.2
[M]-	554.12835	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.13508

232.1

[M+Na]+

577.11702

239.3

[M-H]-

553.12052

242.5

[M+NH4]+

572.16162

238.6

[M+K]+

593.09096

233.0

[M+H-H2O]+

537.12506

224.3

[M+HCOO]-

599.12600

239.6

[M+CH3COO]-

613.14165

245.3

[M+Na-2H]-

575.10247

221.2

[M]+

554.12725

241.2

[M]-

554.12835

241.2

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

Ethyl 2-[3-(4-butoxybenzoyl)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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