PubChemLite - 378760-12-4 (C24H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)F)O)C(=O)C(=O)N2CCCN4C=CN=C4

InChI

InChI=1S/C24H22FN3O3/c1-16-3-5-17(6-4-16)21-20(22(29)18-7-9-19(25)10-8-18)23(30)24(31)28(21)13-2-12-27-14-11-26-15-27/h3-11,14-15,21,29H,2,12-13H2,1H3

InChIKey

YKKBGJJXSCTSPG-UHFFFAOYSA-N

Compound name

4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)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]+	420.17180	200.6
[M+Na]+	442.15374	208.0
[M-H]-	418.15724	207.9
[M+NH4]+	437.19834	209.2
[M+K]+	458.12768	200.6
[M+H-H2O]+	402.16178	189.3
[M+HCOO]-	464.16272	216.4
[M+CH3COO]-	478.17837	208.9
[M+Na-2H]-	440.13919	194.0
[M]+	419.16397	199.3
[M]-	419.16507	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.17180

200.6

[M+Na]+

442.15374

208.0

[M-H]-

418.15724

207.9

[M+NH4]+

437.19834

209.2

[M+K]+

458.12768

200.6

[M+H-H2O]+

402.16178

189.3

[M+HCOO]-

464.16272

216.4

[M+CH3COO]-

478.17837

208.9

[M+Na-2H]-

440.13919

194.0

[M]+

419.16397

199.3

[M]-

419.16507

199.3

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

378760-12-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe