PubChemLite - 1-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-3-(3,4-difluorophenyl)-1-methyl-urea (C20H16F4N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H16F4N4O2/c1-28(20(30)26-9-2-3-12(21)13(22)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

XJIGWNSPVFROME-UHFFFAOYSA-N

Compound name

1-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl)-3-(3,4-difluorophenyl)-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]+	421.12822	196.5
[M+Na]+	443.11016	205.4
[M-H]-	419.11366	196.1
[M+NH4]+	438.15476	204.8
[M+K]+	459.08410	197.4
[M+H-H2O]+	403.11820	183.0
[M+HCOO]-	465.11914	207.3
[M+CH3COO]-	479.13479	203.2
[M+Na-2H]-	441.09561	196.6
[M]+	420.12039	189.0
[M]-	420.12149	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.12822

196.5

[M+Na]+

443.11016

205.4

[M-H]-

419.11366

196.1

[M+NH4]+

438.15476

204.8

[M+K]+

459.08410

197.4

[M+H-H2O]+

403.11820

183.0

[M+HCOO]-

465.11914

207.3

[M+CH3COO]-

479.13479

203.2

[M+Na-2H]-

441.09561

196.6

[M]+

420.12039

189.0

[M]-

420.12149

189.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe