PubChemLite - Ethyl 2-[3-(4-butoxybenzoyl)-2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C28H26Cl2N2O6S)

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)Cl)/O

InChI

InChI=1S/C28H26Cl2N2O6S/c1-4-6-13-38-18-10-7-16(8-11-18)23(33)21-22(17-9-12-19(29)20(30)14-17)32(26(35)24(21)34)28-31-15(3)25(39-28)27(36)37-5-2/h7-12,14,22,33H,4-6,13H2,1-3H3/b23-21-

InChIKey

FIBNCDVJDWHYBM-LNVKXUELSA-N

Compound name

ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-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]+	589.09615	236.7
[M+Na]+	611.07809	244.8
[M-H]-	587.08159	246.8
[M+NH4]+	606.12269	242.7
[M+K]+	627.05203	238.1
[M+H-H2O]+	571.08613	229.6
[M+HCOO]-	633.08707	239.3
[M+CH3COO]-	647.10272	249.8
[M+Na-2H]-	609.06354	224.8
[M]+	588.08832	247.4
[M]-	588.08942	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.09615

236.7

[M+Na]+

611.07809

244.8

[M-H]-

587.08159

246.8

[M+NH4]+

606.12269

242.7

[M+K]+

627.05203

238.1

[M+H-H2O]+

571.08613

229.6

[M+HCOO]-

633.08707

239.3

[M+CH3COO]-

647.10272

249.8

[M+Na-2H]-

609.06354

224.8

[M]+

588.08832

247.4

[M]-

588.08942

247.4

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-(3,4-dichlorophenyl)-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

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