PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-1-methyl-urea (C20H17ClF2N4O2)

Structural Information

Molecular Formula

SMILES

CN(C1CNCC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H17ClF2N4O2/c1-27(20(29)25-11-3-5-15(23)14(21)7-11)17-9-24-8-16-18(17)12-4-2-10(22)6-13(12)19(28)26-16/h2-7,17,24H,8-9H2,1H3,(H,25,29)(H,26,28)

InChIKey

SDCGFNQYCPLKCK-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl)-1-methylurea

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]+	419.10808	193.7
[M+Na]+	441.09002	202.3
[M-H]-	417.09352	195.4
[M+NH4]+	436.13462	202.9
[M+K]+	457.06396	194.1
[M+H-H2O]+	401.09806	182.7
[M+HCOO]-	463.09900	202.4
[M+CH3COO]-	477.11465	201.1
[M+Na-2H]-	439.07547	195.6
[M]+	418.10025	190.5
[M]-	418.10135	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.10808

193.7

[M+Na]+

441.09002

202.3

[M-H]-

417.09352

195.4

[M+NH4]+

436.13462

202.9

[M+K]+

457.06396

194.1

[M+H-H2O]+

401.09806

182.7

[M+HCOO]-

463.09900

202.4

[M+CH3COO]-

477.11465

201.1

[M+Na-2H]-

439.07547

195.6

[M]+

418.10025

190.5

[M]-

418.10135

190.5

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

3-(3-chloro-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe