PubChemLite - Schembl2862692 (C22H21FN4O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NC=CN3)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H21FN4O5S/c1-24-22(28)20-15-10-18(31-12-19-25-8-9-26-19)16(27(2)33(3,29)30)11-17(15)32-21(20)13-4-6-14(23)7-5-13/h4-11H,12H2,1-3H3,(H,24,28)(H,25,26)

InChIKey

ZTVQGPQRCOMGGD-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-(1H-imidazol-2-ylmethoxy)-N-methyl-6-[methyl(methylsulfonyl)amino]-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]+	473.12895	209.5
[M+Na]+	495.11089	218.4
[M-H]-	471.11439	219.2
[M+NH4]+	490.15549	218.1
[M+K]+	511.08483	215.3
[M+H-H2O]+	455.11893	201.1
[M+HCOO]-	517.11987	225.8
[M+CH3COO]-	531.13552	236.8
[M+Na-2H]-	493.09634	210.0
[M]+	472.12112	217.6
[M]-	472.12222	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.12895

209.5

[M+Na]+

495.11089

218.4

[M-H]-

471.11439

219.2

[M+NH4]+

490.15549

218.1

[M+K]+

511.08483

215.3

[M+H-H2O]+

455.11893

201.1

[M+HCOO]-

517.11987

225.8

[M+CH3COO]-

531.13552

236.8

[M+Na-2H]-

493.09634

210.0

[M]+

472.12112

217.6

[M]-

472.12222

217.6

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

Schembl2862692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe