PubChemLite - Schembl2839003 (C25H24FN3O4S)

Structural Information

Molecular Formula

SMILES

CC(C1=NC=CS1)OC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)N5CCOCC5

InChI

InChI=1S/C25H24FN3O4S/c1-15(25-28-7-12-34-25)32-21-13-18-20(14-19(21)29-8-10-31-11-9-29)33-23(22(18)24(30)27-2)16-3-5-17(26)6-4-16/h3-7,12-15H,8-11H2,1-2H3,(H,27,30)

InChIKey

OCWQETRIPDPKJP-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-morpholin-4-yl-5-[1-(1,3-thiazol-2-yl)ethoxy]-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]+	482.15444	212.2
[M+Na]+	504.13638	219.4
[M-H]-	480.13988	224.2
[M+NH4]+	499.18098	219.1
[M+K]+	520.11032	216.5
[M+H-H2O]+	464.14442	203.2
[M+HCOO]-	526.14536	224.1
[M+CH3COO]-	540.16101	220.7
[M+Na-2H]-	502.12183	208.1
[M]+	481.14661	216.5
[M]-	481.14771	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.15444

212.2

[M+Na]+

504.13638

219.4

[M-H]-

480.13988

224.2

[M+NH4]+

499.18098

219.1

[M+K]+

520.11032

216.5

[M+H-H2O]+

464.14442

203.2

[M+HCOO]-

526.14536

224.1

[M+CH3COO]-

540.16101

220.7

[M+Na-2H]-

502.12183

208.1

[M]+

481.14661

216.5

[M]-

481.14771

216.5

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

Schembl2839003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe