618073-80-6 (C23H18FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=NC=C4)/O)F

InChI

InChI=1S/C23H18FN3O3/c1-14-4-5-17(11-18(14)24)21(28)19-20(16-6-9-25-10-7-16)27(23(30)22(19)29)13-15-3-2-8-26-12-15/h2-12,20,28H,13H2,1H3/b21-19-

InChIKey

GIGOQGRDNYCRJS-VZCXRCSSSA-N

Compound name

(4Z)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-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]+	404.140476	196.9
[M+Na]+	426.122418	205.1
[M-H]-	402.125924	203.8
[M+NH4]+	421.167023	204.1
[M+K]+	442.096358	197.2
[M+H-H2O]+	386.130460	184.5
[M+HCOO]-	448.131401	212.0
[M+CH3COO]-	462.147051	205.2
[M+Na-2H]-	424.107866	193.5
[M]+	403.13265142	194.2
[M]-	403.13374858	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.140476

196.9

[M+Na]+

426.122418

205.1

[M-H]-

402.125924

203.8

[M+NH4]+

421.167023

204.1

[M+K]+

442.096358

197.2

[M+H-H2O]+

386.130460

184.5

[M+HCOO]-

448.131401

212.0

[M+CH3COO]-

462.147051

205.2

[M+Na-2H]-

424.107866

193.5

[M]+

403.13265142

194.2

[M]-

403.13374858

194.2

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

618073-80-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe