PubChemLite - Schembl2845298 (C22H20FN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)NS(=O)(=O)C

InChI

InChI=1S/C22H20FN3O5S/c1-11-19(12(2)31-25-11)15-9-16-18(10-17(15)26-32(4,28)29)30-21(20(16)22(27)24-3)13-5-7-14(23)8-6-13/h5-10,26H,1-4H3,(H,24,27)

InChIKey

VGYSBHUVVKVLSR-UHFFFAOYSA-N

Compound name

5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-6-(methanesulfonamido)-N-methyl-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]+	458.11806	209.5
[M+Na]+	480.10000	220.8
[M-H]-	456.10350	221.7
[M+NH4]+	475.14460	219.5
[M+K]+	496.07394	218.0
[M+H-H2O]+	440.10804	202.4
[M+HCOO]-	502.10898	227.1
[M+CH3COO]-	516.12463	236.4
[M+Na-2H]-	478.08545	209.6
[M]+	457.11023	219.0
[M]-	457.11133	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.11806

209.5

[M+Na]+

480.10000

220.8

[M-H]-

456.10350

221.7

[M+NH4]+

475.14460

219.5

[M+K]+

496.07394

218.0

[M+H-H2O]+

440.10804

202.4

[M+HCOO]-

502.10898

227.1

[M+CH3COO]-

516.12463

236.4

[M+Na-2H]-

478.08545

209.6

[M]+

457.11023

219.0

[M]-

457.11133

219.0

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

Schembl2845298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe