PubChemLite - 4-(4-bromobenzoyl)-1-[(furan-2-yl)methyl]-3-hydroxy-5-(4-propoxyphenyl)-2,5-dihydro-1h-pyrrol-2-one (C25H22BrNO5)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)Br)O)C(=O)C(=O)N2CC4=CC=CO4

InChI

InChI=1S/C25H22BrNO5/c1-2-13-31-19-11-7-16(8-12-19)22-21(23(28)17-5-9-18(26)10-6-17)24(29)25(30)27(22)15-20-4-3-14-32-20/h3-12,14,22,28H,2,13,15H2,1H3

InChIKey

PVKNOFLZGFCYQD-UHFFFAOYSA-N

Compound name

4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

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]+	496.07543	213.7
[M+Na]+	518.05737	222.6
[M-H]-	494.06087	227.1
[M+NH4]+	513.10197	224.6
[M+K]+	534.03131	211.7
[M+H-H2O]+	478.06541	211.8
[M+HCOO]-	540.06635	229.9
[M+CH3COO]-	554.08200	230.2
[M+Na-2H]-	516.04282	209.1
[M]+	495.06760	234.2
[M]-	495.06870	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.07543

213.7

[M+Na]+

518.05737

222.6

[M-H]-

494.06087

227.1

[M+NH4]+

513.10197

224.6

[M+K]+

534.03131

211.7

[M+H-H2O]+

478.06541

211.8

[M+HCOO]-

540.06635

229.9

[M+CH3COO]-

554.08200

230.2

[M+Na-2H]-

516.04282

209.1

[M]+

495.06760

234.2

[M]-

495.06870

234.2

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

4-(4-bromobenzoyl)-1-[(furan-2-yl)methyl]-3-hydroxy-5-(4-propoxyphenyl)-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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