PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-1-methyl-urea (C21H17F2N5O2)

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)C#N

InChI

InChI=1S/C21H17F2N5O2/c1-28(21(30)26-13-3-5-16(23)11(6-13)8-24)18-10-25-9-17-19(18)14-4-2-12(22)7-15(14)20(29)27-17/h2-7,18,25H,9-10H2,1H3,(H,26,30)(H,27,29)

InChIKey

BMFZPPCCNYWSFS-UHFFFAOYSA-N

Compound name

3-(3-cyano-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]+	410.14232	197.9
[M+Na]+	432.12426	207.0
[M-H]-	408.12776	197.5
[M+NH4]+	427.16886	204.8
[M+K]+	448.09820	197.4
[M+H-H2O]+	392.13230	180.0
[M+HCOO]-	454.13324	207.4
[M+CH3COO]-	468.14889	203.0
[M+Na-2H]-	430.10971	198.5
[M]+	409.13449	187.0
[M]-	409.13559	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.14232

197.9

[M+Na]+

432.12426

207.0

[M-H]-

408.12776

197.5

[M+NH4]+

427.16886

204.8

[M+K]+

448.09820

197.4

[M+H-H2O]+

392.13230

180.0

[M+HCOO]-

454.13324

207.4

[M+CH3COO]-

468.14889

203.0

[M+Na-2H]-

430.10971

198.5

[M]+

409.13449

187.0

[M]-

409.13559

187.0

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

3-(3-cyano-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