PubChemLite - Ethyl 2-[2-(4-bromophenyl)-3-(4-butoxybenzoyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C28H27BrN2O6S)

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)Br)/O

InChI

InChI=1S/C28H27BrN2O6S/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

ZMZZYOGSVPIMCI-LNVKXUELSA-N

Compound name

ethyl 2-[(3Z)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-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]+	599.08461	227.4
[M+Na]+	621.06655	236.3
[M-H]-	597.07005	239.5
[M+NH4]+	616.11115	235.4
[M+K]+	637.04049	224.4
[M+H-H2O]+	581.07459	225.9
[M+HCOO]-	643.07553	237.6
[M+CH3COO]-	657.09118	247.5
[M+Na-2H]-	619.05200	219.1
[M]+	598.07678	252.0
[M]-	598.07788	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.08461

227.4

[M+Na]+

621.06655

236.3

[M-H]-

597.07005

239.5

[M+NH4]+

616.11115

235.4

[M+K]+

637.04049

224.4

[M+H-H2O]+

581.07459

225.9

[M+HCOO]-

643.07553

237.6

[M+CH3COO]-

657.09118

247.5

[M+Na-2H]-

619.05200

219.1

[M]+

598.07678

252.0

[M]-

598.07788

252.0

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

Ethyl 2-[2-(4-bromophenyl)-3-(4-butoxybenzoyl)-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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