PubChemLite - Schembl3541259 (C22H23FN2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N4CCCS4(=O)=O

InChI

InChI=1S/C22H23FN2O5S/c1-13(2)29-19-11-16-18(12-17(19)25-9-4-10-31(25,27)28)30-21(20(16)22(26)24-3)14-5-7-15(23)8-6-14/h5-8,11-13H,4,9-10H2,1-3H3,(H,24,26)

InChIKey

CUBGLQLSWCPDJG-UHFFFAOYSA-N

Compound name

6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-fluorophenyl)-N-methyl-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]+	447.13844	202.0
[M+Na]+	469.12038	211.7
[M-H]-	445.12388	212.4
[M+NH4]+	464.16498	215.7
[M+K]+	485.09432	208.6
[M+H-H2O]+	429.12842	195.1
[M+HCOO]-	491.12936	217.4
[M+CH3COO]-	505.14501	230.0
[M+Na-2H]-	467.10583	199.5
[M]+	446.13061	209.2
[M]-	446.13171	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.13844

202.0

[M+Na]+

469.12038

211.7

[M-H]-

445.12388

212.4

[M+NH4]+

464.16498

215.7

[M+K]+

485.09432

208.6

[M+H-H2O]+

429.12842

195.1

[M+HCOO]-

491.12936

217.4

[M+CH3COO]-

505.14501

230.0

[M+Na-2H]-

467.10583

199.5

[M]+

446.13061

209.2

[M]-

446.13171

209.2

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

Schembl3541259

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe