Flumeridone (C22H23ClFN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=C(C=C(C=C5)F)NC4=O

InChI

InChI=1S/C22H23ClFN5O2/c23-14-2-4-20-17(12-14)26-22(31)29(20)16-6-10-27(11-7-16)8-1-9-28-19-5-3-15(24)13-18(19)25-21(28)30/h2-5,12-13,16H,1,6-11H2,(H,25,30)(H,26,31)

InChIKey

CNBMQDMRPDUMDK-UHFFFAOYSA-N

Compound name

3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6-fluoro-1H-benzimidazol-2-one

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]+	444.159716	205.3
[M+Na]+	466.141658	217.0
[M-H]-	442.145164	207.9
[M+NH4]+	461.186263	213.1
[M+K]+	482.115598	206.2
[M+H-H2O]+	426.149700	193.4
[M+HCOO]-	488.150641	212.7
[M+CH3COO]-	502.166291	212.6
[M+Na-2H]-	464.127106	202.3
[M]+	443.15189142	206.6
[M]-	443.15298858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.159716

205.3

[M+Na]+

466.141658

217.0

[M-H]-

442.145164

207.9

[M+NH4]+

461.186263

213.1

[M+K]+

482.115598

206.2

[M+H-H2O]+

426.149700

193.4

[M+HCOO]-

488.150641

212.7

[M+CH3COO]-

502.166291

212.6

[M+Na-2H]-

464.127106

202.3

[M]+

443.15189142

206.6

[M]-

443.15298858

206.6

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

Flumeridone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe