PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-[8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methyl-urea (C22H21ClF2N4O3)

Structural Information

Molecular Formula

SMILES

CN(C1CN(CC2=C1C3=C(C=C(C=C3)F)C(=O)N2)CCO)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H21ClF2N4O3/c1-28(22(32)26-13-3-5-17(25)16(23)9-13)19-11-29(6-7-30)10-18-20(19)14-4-2-12(24)8-15(14)21(31)27-18/h2-5,8-9,19,30H,6-7,10-11H2,1H3,(H,26,32)(H,27,31)

InChIKey

CFPYADAPAWAWKM-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-[8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[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]+	463.13428	206.0
[M+Na]+	485.11622	214.2
[M-H]-	461.11972	207.7
[M+NH4]+	480.16082	213.5
[M+K]+	501.09016	206.6
[M+H-H2O]+	445.12426	194.6
[M+HCOO]-	507.12520	214.1
[M+CH3COO]-	521.14085	238.3
[M+Na-2H]-	483.10167	206.3
[M]+	462.12645	205.2
[M]-	462.12755	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.13428

206.0

[M+Na]+

485.11622

214.2

[M-H]-

461.11972

207.7

[M+NH4]+

480.16082

213.5

[M+K]+

501.09016

206.6

[M+H-H2O]+

445.12426

194.6

[M+HCOO]-

507.12520

214.1

[M+CH3COO]-

521.14085

238.3

[M+Na-2H]-

483.10167

206.3

[M]+

462.12645

205.2

[M]-

462.12755

205.2

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-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe