PubChemLite - Allyl 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 (C29H26Cl2N2O6S)

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)C)C4=CC(=C(C=C4)Cl)Cl)/O

InChI

InChI=1S/C29H26Cl2N2O6S/c1-4-6-14-38-19-10-7-17(8-11-19)24(34)22-23(18-9-12-20(30)21(31)15-18)33(27(36)25(22)35)29-32-16(3)26(40-29)28(37)39-13-5-2/h5,7-12,15,23,34H,2,4,6,13-14H2,1,3H3/b24-22-

InChIKey

VURZSIVNIXBDKK-GYHWCHFESA-N

Compound name

prop-2-enyl 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]+	601.09615	240.6
[M+Na]+	623.07809	248.5
[M-H]-	599.08159	250.5
[M+NH4]+	618.12269	245.9
[M+K]+	639.05203	241.0
[M+H-H2O]+	583.08613	233.4
[M+HCOO]-	645.08707	242.9
[M+CH3COO]-	659.10272	252.0
[M+Na-2H]-	621.06354	228.2
[M]+	600.08832	250.9
[M]-	600.08942	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.09615

240.6

[M+Na]+

623.07809

248.5

[M-H]-

599.08159

250.5

[M+NH4]+

618.12269

245.9

[M+K]+

639.05203

241.0

[M+H-H2O]+

583.08613

233.4

[M+HCOO]-

645.08707

242.9

[M+CH3COO]-

659.10272

252.0

[M+Na-2H]-

621.06354

228.2

[M]+

600.08832

250.9

[M]-

600.08942

250.9

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

Allyl 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

Literature stripe

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