PubChemLite - Schembl3543416 (C23H25FN2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N4CCS(=O)CC4

InChI

InChI=1S/C23H25FN2O4S/c1-14(2)29-20-12-17-19(13-18(20)26-8-10-31(28)11-9-26)30-22(21(17)23(27)25-3)15-4-6-16(24)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,27)

InChIKey

XIIGIYFGCPQTAW-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-(1-oxo-1,4-thiazinan-4-yl)-5-propan-2-yloxy-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]+	445.15920	204.9
[M+Na]+	467.14114	212.3
[M-H]-	443.14464	213.9
[M+NH4]+	462.18574	214.5
[M+K]+	483.11508	208.1
[M+H-H2O]+	427.14918	195.5
[M+HCOO]-	489.15012	217.1
[M+CH3COO]-	503.16577	232.4
[M+Na-2H]-	465.12659	201.5
[M]+	444.15137	208.5
[M]-	444.15247	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.15920

204.9

[M+Na]+

467.14114

212.3

[M-H]-

443.14464

213.9

[M+NH4]+

462.18574

214.5

[M+K]+

483.11508

208.1

[M+H-H2O]+

427.14918

195.5

[M+HCOO]-

489.15012

217.1

[M+CH3COO]-

503.16577

232.4

[M+Na-2H]-

465.12659

201.5

[M]+

444.15137

208.5

[M]-

444.15247

208.5

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

Schembl3543416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe