PubChemLite - 5-chloro-n-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-n-methyl-isoindoline-2-carboxamide (C22H19ClF2N4O2)

Structural Information

Molecular Formula

SMILES

CN(C1CNCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)N4CC5=C(C4)C=C(C=C5)Cl

InChI

InChI=1S/C22H19ClF2N4O2/c1-28(22(31)29-9-11-2-3-13(23)4-12(11)10-29)19-8-26-7-18-20(19)14-5-16(24)17(25)6-15(14)21(30)27-18/h2-6,19,26H,7-10H2,1H3,(H,27,30)

InChIKey

KDCOSORSZBQIPF-UHFFFAOYSA-N

Compound name

5-chloro-N-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl)-N-methyl-1,3-dihydroisoindole-2-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]+	445.12374	202.7
[M+Na]+	467.10568	211.9
[M-H]-	443.10918	204.2
[M+NH4]+	462.15028	212.5
[M+K]+	483.07962	202.8
[M+H-H2O]+	427.11372	191.3
[M+HCOO]-	489.11466	207.1
[M+CH3COO]-	503.13031	209.4
[M+Na-2H]-	465.09113	200.8
[M]+	444.11591	199.8
[M]-	444.11701	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.12374

202.7

[M+Na]+

467.10568

211.9

[M-H]-

443.10918

204.2

[M+NH4]+

462.15028

212.5

[M+K]+

483.07962

202.8

[M+H-H2O]+

427.11372

191.3

[M+HCOO]-

489.11466

207.1

[M+CH3COO]-

503.13031

209.4

[M+Na-2H]-

465.09113

200.8

[M]+

444.11591

199.8

[M]-

444.11701

199.8

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

5-chloro-n-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-n-methyl-isoindoline-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe