PubChemLite - Schembl2841581 (C22H22ClFN2O5)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC2=C(C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)C(=C1OC)Cl)C(=O)COC

InChI

InChI=1S/C22H22ClFN2O5/c1-5-26(16(27)11-29-3)14-10-15-17(19(23)21(14)30-4)18(22(28)25-2)20(31-15)12-6-8-13(24)9-7-12/h6-10H,5,11H2,1-4H3,(H,25,28)

InChIKey

PCQLRNVSDQWZKR-UHFFFAOYSA-N

Compound name

4-chloro-6-[ethyl-(2-methoxyacetyl)amino]-2-(4-fluorophenyl)-5-methoxy-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]+	449.12740	207.0
[M+Na]+	471.10934	216.3
[M-H]-	447.11284	216.5
[M+NH4]+	466.15394	219.1
[M+K]+	487.08328	213.7
[M+H-H2O]+	431.11738	198.6
[M+HCOO]-	493.11832	225.8
[M+CH3COO]-	507.13397	239.4
[M+Na-2H]-	469.09479	205.8
[M]+	448.11957	218.5
[M]-	448.12067	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.12740

207.0

[M+Na]+

471.10934

216.3

[M-H]-

447.11284

216.5

[M+NH4]+

466.15394

219.1

[M+K]+

487.08328

213.7

[M+H-H2O]+

431.11738

198.6

[M+HCOO]-

493.11832

225.8

[M+CH3COO]-

507.13397

239.4

[M+Na-2H]-

469.09479

205.8

[M]+

448.11957

218.5

[M]-

448.12067

218.5

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

Schembl2841581

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe