PubChemLite - 3-(3-cyano-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 (C21H16F3N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H16F3N5O2/c1-29(21(31)27-11-2-3-14(22)10(4-11)7-25)18-9-26-8-17-19(18)12-5-15(23)16(24)6-13(12)20(30)28-17/h2-6,18,26H,8-9H2,1H3,(H,27,31)(H,28,30)

InChIKey

LIDNZFYJRJNUEB-UHFFFAOYSA-N

Compound name

3-(3-cyano-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]+	428.13288	200.3
[M+Na]+	450.11482	210.0
[M-H]-	426.11832	198.9
[M+NH4]+	445.15942	206.6
[M+K]+	466.08876	200.3
[M+H-H2O]+	410.12286	181.7
[M+HCOO]-	472.12380	208.7
[M+CH3COO]-	486.13945	205.1
[M+Na-2H]-	448.10027	199.6
[M]+	427.12505	188.8
[M]-	427.12615	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.13288

200.3

[M+Na]+

450.11482

210.0

[M-H]-

426.11832

198.9

[M+NH4]+

445.15942

206.6

[M+K]+

466.08876

200.3

[M+H-H2O]+

410.12286

181.7

[M+HCOO]-

472.12380

208.7

[M+CH3COO]-

486.13945

205.1

[M+Na-2H]-

448.10027

199.6

[M]+

427.12505

188.8

[M]-

427.12615

188.8

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-(8,9-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