PubChemLite - Schembl2839478 (C21H18FN3O5)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)NC(=O)N1)C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)OC

InChI

InChI=1S/C21H18FN3O5/c1-21(19(27)24-20(28)25-21)13-9-14-12(8-15(13)29-3)16(18(26)23-2)17(30-14)10-4-6-11(22)7-5-10/h4-9H,1-3H3,(H,23,26)(H2,24,25,27,28)

InChIKey

DUKAKDDCJOIYJX-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-methoxy-N-methyl-6-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-3-carboxamide

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]+	412.13033	193.1
[M+Na]+	434.11227	203.3
[M-H]-	410.11577	200.2
[M+NH4]+	429.15687	204.9
[M+K]+	450.08621	198.5
[M+H-H2O]+	394.12031	185.0
[M+HCOO]-	456.12125	210.1
[M+CH3COO]-	470.13690	222.6
[M+Na-2H]-	432.09772	191.9
[M]+	411.12250	195.2
[M]-	411.12360	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.13033

193.1

[M+Na]+

434.11227

203.3

[M-H]-

410.11577

200.2

[M+NH4]+

429.15687

204.9

[M+K]+

450.08621

198.5

[M+H-H2O]+

394.12031

185.0

[M+HCOO]-

456.12125

210.1

[M+CH3COO]-

470.13690

222.6

[M+Na-2H]-

432.09772

191.9

[M]+

411.12250

195.2

[M]-

411.12360

195.2

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

Schembl2839478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe