PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-1-methyl-urea (C20H16ClF3N4O2)

Structural Information

Molecular Formula

SMILES

CN(C1CNCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H16ClF3N4O2/c1-28(20(30)26-9-2-3-13(22)12(21)4-9)17-8-25-7-16-18(17)10-5-14(23)15(24)6-11(10)19(29)27-16/h2-6,17,25H,7-8H2,1H3,(H,26,30)(H,27,29)

InChIKey

LDTDCLJHWQGTKL-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8,9-difluoro-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]+	437.09868	197.6
[M+Na]+	459.08062	207.2
[M-H]-	435.08412	198.4
[M+NH4]+	454.12522	206.3
[M+K]+	475.05456	198.6
[M+H-H2O]+	419.08866	185.9
[M+HCOO]-	481.08960	205.2
[M+CH3COO]-	495.10525	204.7
[M+Na-2H]-	457.06607	198.1
[M]+	436.09085	193.9
[M]-	436.09195	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.09868

197.6

[M+Na]+

459.08062

207.2

[M-H]-

435.08412

198.4

[M+NH4]+

454.12522

206.3

[M+K]+

475.05456

198.6

[M+H-H2O]+

419.08866

185.9

[M+HCOO]-

481.08960

205.2

[M+CH3COO]-

495.10525

204.7

[M+Na-2H]-

457.06607

198.1

[M]+

436.09085

193.9

[M]-

436.09195

193.9

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-(8,9-difluoro-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