PubChemLite - Schembl6700293 (C24H23ClFN3O2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCC(=CC3)F)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H23ClFN3O2/c1-28-15-21(24(31)27-13-16-2-5-18(25)6-3-16)23(30)20-12-17(4-7-22(20)28)14-29-10-8-19(26)9-11-29/h2-8,12,15H,9-11,13-14H2,1H3,(H,27,31)

InChIKey

SSNWNBDTCIPEAD-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methyl]-1-methyl-4-oxoquinoline-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]+	440.15355	206.2
[M+Na]+	462.13549	214.3
[M-H]-	438.13899	212.2
[M+NH4]+	457.18009	214.1
[M+K]+	478.10943	205.7
[M+H-H2O]+	422.14353	193.7
[M+HCOO]-	484.14447	217.3
[M+CH3COO]-	498.16012	213.8
[M+Na-2H]-	460.12094	206.3
[M]+	439.14572	206.6
[M]-	439.14682	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.15355

206.2

[M+Na]+

462.13549

214.3

[M-H]-

438.13899

212.2

[M+NH4]+

457.18009

214.1

[M+K]+

478.10943

205.7

[M+H-H2O]+

422.14353

193.7

[M+HCOO]-

484.14447

217.3

[M+CH3COO]-

498.16012

213.8

[M+Na-2H]-

460.12094

206.3

[M]+

439.14572

206.6

[M]-

439.14682

206.6

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

Schembl6700293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe