PubChemLite - Schembl2836455 (C25H24FN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CS1)COC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)N5CCOCC5

InChI

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

InChIKey

KBTFUBSHBBHWKR-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-6-morpholin-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]+	482.15444	213.3
[M+Na]+	504.13638	221.7
[M-H]-	480.13988	225.6
[M+NH4]+	499.18098	220.6
[M+K]+	520.11032	218.2
[M+H-H2O]+	464.14442	204.3
[M+HCOO]-	526.14536	226.2
[M+CH3COO]-	540.16101	222.2
[M+Na-2H]-	502.12183	209.3
[M]+	481.14661	218.5
[M]-	481.14771	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.15444

213.3

[M+Na]+

504.13638

221.7

[M-H]-

480.13988

225.6

[M+NH4]+

499.18098

220.6

[M+K]+

520.11032

218.2

[M+H-H2O]+

464.14442

204.3

[M+HCOO]-

526.14536

226.2

[M+CH3COO]-

540.16101

222.2

[M+Na-2H]-

502.12183

209.3

[M]+

481.14661

218.5

[M]-

481.14771

218.5

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

Schembl2836455

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe