PubChemLite - Schembl2836421 (C23H22FN3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NO1)COC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)N(C)S(=O)(=O)C

InChI

InChI=1S/C23H22FN3O6S/c1-13-9-16(26-33-13)12-31-20-10-17-19(11-18(20)27(3)34(4,29)30)32-22(21(17)23(28)25-2)14-5-7-15(24)8-6-14/h5-11H,12H2,1-4H3,(H,25,28)

InChIKey

AOKCZNDTDAFJCD-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-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]+	488.12862	216.0
[M+Na]+	510.11056	225.6
[M-H]-	486.11406	229.1
[M+NH4]+	505.15516	224.9
[M+K]+	526.08450	224.9
[M+H-H2O]+	470.11860	208.3
[M+HCOO]-	532.11954	233.9
[M+CH3COO]-	546.13519	243.1
[M+Na-2H]-	508.09601	216.2
[M]+	487.12079	227.9
[M]-	487.12189	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.12862

216.0

[M+Na]+

510.11056

225.6

[M-H]-

486.11406

229.1

[M+NH4]+

505.15516

224.9

[M+K]+

526.08450

224.9

[M+H-H2O]+

470.11860

208.3

[M+HCOO]-

532.11954

233.9

[M+CH3COO]-

546.13519

243.1

[M+Na-2H]-

508.09601

216.2

[M]+

487.12079

227.9

[M]-

487.12189

227.9

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

Schembl2836421

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe