PubChemLite - Schembl2838388 (C23H23FN2O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC=C)N(CC=C)S(=O)(=O)C)C3=CC=C(C=C3)F

InChI

InChI=1S/C23H23FN2O5S/c1-5-11-26(32(4,28)29)18-14-19-17(13-20(18)30-12-6-2)21(23(27)25-3)22(31-19)15-7-9-16(24)10-8-15/h5-10,13-14H,1-2,11-12H2,3-4H3,(H,25,27)

InChIKey

RYIWDTJHMHVTDB-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-prop-2-enoxy-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]+	459.13844	210.0
[M+Na]+	481.12038	218.2
[M-H]-	457.12388	218.9
[M+NH4]+	476.16498	220.7
[M+K]+	497.09432	214.4
[M+H-H2O]+	441.12842	201.2
[M+HCOO]-	503.12936	227.8
[M+CH3COO]-	517.14501	239.2
[M+Na-2H]-	479.10583	210.2
[M]+	458.13061	219.1
[M]-	458.13171	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.13844

210.0

[M+Na]+

481.12038

218.2

[M-H]-

457.12388

218.9

[M+NH4]+

476.16498

220.7

[M+K]+

497.09432

214.4

[M+H-H2O]+

441.12842

201.2

[M+HCOO]-

503.12936

227.8

[M+CH3COO]-

517.14501

239.2

[M+Na-2H]-

479.10583

210.2

[M]+

458.13061

219.1

[M]-

458.13171

219.1

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

Schembl2838388

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe