PubChemLite - 618073-54-4 (C22H19F2NO4)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CN2C(/C(=C(/C3=CC=C(C=C3)F)\O)/C(=O)C2=O)C4=CC=CC=C4F

InChI

InChI=1S/C22H19F2NO4/c23-14-9-7-13(8-10-14)20(26)18-19(16-5-1-2-6-17(16)24)25(22(28)21(18)27)12-15-4-3-11-29-15/h1-2,5-10,15,19,26H,3-4,11-12H2/b20-18+

InChIKey

AILCTBIRCJEDET-CZIZESTLSA-N

Compound name

(4E)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)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]+	400.13548	192.3
[M+Na]+	422.11742	199.0
[M-H]-	398.12092	201.0
[M+NH4]+	417.16202	203.0
[M+K]+	438.09136	193.7
[M+H-H2O]+	382.12546	182.7
[M+HCOO]-	444.12640	206.9
[M+CH3COO]-	458.14205	218.4
[M+Na-2H]-	420.10287	185.2
[M]+	399.12765	187.6
[M]-	399.12875	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.13548

192.3

[M+Na]+

422.11742

199.0

[M-H]-

398.12092

201.0

[M+NH4]+

417.16202

203.0

[M+K]+

438.09136

193.7

[M+H-H2O]+

382.12546

182.7

[M+HCOO]-

444.12640

206.9

[M+CH3COO]-

458.14205

218.4

[M+Na-2H]-

420.10287

185.2

[M]+

399.12765

187.6

[M]-

399.12875

187.6

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

618073-54-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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