PubChemLite - Schembl2843663 (C24H22FN3O4S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CSC=N3)N4CCOCC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C24H22FN3O4S/c1-26-24(29)22-18-10-21(31-12-17-13-33-14-27-17)19(28-6-8-30-9-7-28)11-20(18)32-23(22)15-2-4-16(25)5-3-15/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,26,29)

InChIKey

MLLBWJNVZMWGMO-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-morpholin-4-yl-5-(1,3-thiazol-4-ylmethoxy)-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]+	468.13878	207.6
[M+Na]+	490.12072	215.7
[M-H]-	466.12422	219.7
[M+NH4]+	485.16532	215.2
[M+K]+	506.09466	212.4
[M+H-H2O]+	450.12876	198.6
[M+HCOO]-	512.12970	221.0
[M+CH3COO]-	526.14535	216.7
[M+Na-2H]-	488.10617	204.8
[M]+	467.13095	212.1
[M]-	467.13205	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.13878

207.6

[M+Na]+

490.12072

215.7

[M-H]-

466.12422

219.7

[M+NH4]+

485.16532

215.2

[M+K]+

506.09466

212.4

[M+H-H2O]+

450.12876

198.6

[M+HCOO]-

512.12970

221.0

[M+CH3COO]-

526.14535

216.7

[M+Na-2H]-

488.10617

204.8

[M]+

467.13095

212.1

[M]-

467.13205

212.1

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

Schembl2843663

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe