PubChemLite - 618074-99-0 (C21H21FN2O5)

Structural Information

Molecular Formula

SMILES

COCCCN1C(/C(=C(/C2=CC(=C(C=C2)OC)F)\O)/C(=O)C1=O)C3=CN=CC=C3

InChI

InChI=1S/C21H21FN2O5/c1-28-10-4-9-24-18(14-5-3-8-23-12-14)17(20(26)21(24)27)19(25)13-6-7-16(29-2)15(22)11-13/h3,5-8,11-12,18,25H,4,9-10H2,1-2H3/b19-17+

InChIKey

FCUSWCPCJIHDPB-HTXNQAPBSA-N

Compound name

(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-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]+	401.15074	193.1
[M+Na]+	423.13268	200.5
[M-H]-	399.13618	198.0
[M+NH4]+	418.17728	202.3
[M+K]+	439.10662	195.4
[M+H-H2O]+	383.14072	182.5
[M+HCOO]-	445.14166	209.5
[M+CH3COO]-	459.15731	220.6
[M+Na-2H]-	421.11813	189.1
[M]+	400.14291	194.7
[M]-	400.14401	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.15074

193.1

[M+Na]+

423.13268

200.5

[M-H]-

399.13618

198.0

[M+NH4]+

418.17728

202.3

[M+K]+

439.10662

195.4

[M+H-H2O]+

383.14072

182.5

[M+HCOO]-

445.14166

209.5

[M+CH3COO]-

459.15731

220.6

[M+Na-2H]-

421.11813

189.1

[M]+

400.14291

194.7

[M]-

400.14401

194.7

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

618074-99-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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