PubChemLite - Schembl2863865 (C23H20ClFN4O4S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NSC(=N3)Cl)N4CCOCC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C23H20ClFN4O4S/c1-26-22(30)20-15-10-18(32-12-19-27-23(24)34-28-19)16(29-6-8-31-9-7-29)11-17(15)33-21(20)13-2-4-14(25)5-3-13/h2-5,10-11H,6-9,12H2,1H3,(H,26,30)

InChIKey

QSWNYIMXXUDOEL-UHFFFAOYSA-N

Compound name

5-[(5-chloro-1,2,4-thiadiazol-3-yl)methoxy]-2-(4-fluorophenyl)-N-methyl-6-morpholin-4-yl-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]+	503.09505	214.9
[M+Na]+	525.07699	224.7
[M-H]-	501.08049	226.1
[M+NH4]+	520.12159	220.9
[M+K]+	541.05093	220.4
[M+H-H2O]+	485.08503	205.6
[M+HCOO]-	547.08597	222.5
[M+CH3COO]-	561.10162	223.4
[M+Na-2H]-	523.06244	211.1
[M]+	502.08722	222.2
[M]-	502.08832	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.09505

214.9

[M+Na]+

525.07699

224.7

[M-H]-

501.08049

226.1

[M+NH4]+

520.12159

220.9

[M+K]+

541.05093

220.4

[M+H-H2O]+

485.08503

205.6

[M+HCOO]-

547.08597

222.5

[M+CH3COO]-

561.10162

223.4

[M+Na-2H]-

523.06244

211.1

[M]+

502.08722

222.2

[M]-

502.08832

222.2

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

Schembl2863865

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe