PubChemLite - 3-[3-(difluoromethyl)-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 (C21H17F5N4O2)

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(F)F

InChI

InChI=1S/C21H17F5N4O2/c1-30(21(32)28-9-2-3-13(22)12(4-9)19(25)26)17-8-27-7-16-18(17)10-5-14(23)15(24)6-11(10)20(31)29-16/h2-6,17,19,27H,7-8H2,1H3,(H,28,32)(H,29,31)

InChIKey

XYGSELMCYXWGRX-UHFFFAOYSA-N

Compound name

3-[3-(difluoromethyl)-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]+	453.13445	203.5
[M+Na]+	475.11639	211.7
[M-H]-	451.11989	201.7
[M+NH4]+	470.16099	210.3
[M+K]+	491.09033	203.7
[M+H-H2O]+	435.12443	189.2
[M+HCOO]-	497.12537	211.9
[M+CH3COO]-	511.14102	238.6
[M+Na-2H]-	473.10184	201.5
[M]+	452.12662	194.7
[M]-	452.12772	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13445

203.5

[M+Na]+

475.11639

211.7

[M-H]-

451.11989

201.7

[M+NH4]+

470.16099

210.3

[M+K]+

491.09033

203.7

[M+H-H2O]+

435.12443

189.2

[M+HCOO]-

497.12537

211.9

[M+CH3COO]-

511.14102

238.6

[M+Na-2H]-

473.10184

201.5

[M]+

452.12662

194.7

[M]-

452.12772

194.7

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

3-[3-(difluoromethyl)-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