PubChemLite - Schembl2836981 (C22H22FN3O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OC)C3CCCN3C(=O)N)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H22FN3O4/c1-25-21(27)19-15-11-17(29-2)14(16-4-3-9-26(16)22(24)28)10-18(15)30-20(19)12-5-7-13(23)8-6-12/h5-8,10-11,16H,3-4,9H2,1-2H3,(H2,24,28)(H,25,27)

InChIKey

HJWZIOLNVKZXRB-UHFFFAOYSA-N

Compound name

2-[2-(4-fluorophenyl)-5-methoxy-3-(methylcarbamoyl)-1-benzofuran-6-yl]pyrrolidine-1-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]+	412.16670	197.0
[M+Na]+	434.14864	204.5
[M-H]-	410.15214	206.8
[M+NH4]+	429.19324	208.7
[M+K]+	450.12258	201.1
[M+H-H2O]+	394.15668	188.2
[M+HCOO]-	456.15762	217.1
[M+CH3COO]-	470.17327	229.6
[M+Na-2H]-	432.13409	193.9
[M]+	411.15887	198.6
[M]-	411.15997	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.16670

197.0

[M+Na]+

434.14864

204.5

[M-H]-

410.15214

206.8

[M+NH4]+

429.19324

208.7

[M+K]+

450.12258

201.1

[M+H-H2O]+

394.15668

188.2

[M+HCOO]-

456.15762

217.1

[M+CH3COO]-

470.17327

229.6

[M+Na-2H]-

432.13409

193.9

[M]+

411.15887

198.6

[M]-

411.15997

198.6

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

Schembl2836981

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe