PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8-fluoro-3-methyl-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-1-methyl-urea (C21H19ClF2N4O2)

Structural Information

Molecular Formula

SMILES

CN1CC(C2=C(C1)NC(=O)C3=C2C=CC(=C3)F)N(C)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C21H19ClF2N4O2/c1-27-9-17-19(13-5-3-11(23)7-14(13)20(29)26-17)18(10-27)28(2)21(30)25-12-4-6-16(24)15(22)8-12/h3-8,18H,9-10H2,1-2H3,(H,25,30)(H,26,29)

InChIKey

KXLKHUKYUCBEGA-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-fluoro-3-methyl-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]+	433.12374	200.0
[M+Na]+	455.10568	209.4
[M-H]-	431.10918	203.2
[M+NH4]+	450.15028	209.6
[M+K]+	471.07962	201.8
[M+H-H2O]+	415.11372	188.5
[M+HCOO]-	477.11466	209.7
[M+CH3COO]-	491.13031	207.8
[M+Na-2H]-	453.09113	200.8
[M]+	432.11591	199.2
[M]-	432.11701	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.12374

200.0

[M+Na]+

455.10568

209.4

[M-H]-

431.10918

203.2

[M+NH4]+

450.15028

209.6

[M+K]+

471.07962

201.8

[M+H-H2O]+

415.11372

188.5

[M+HCOO]-

477.11466

209.7

[M+CH3COO]-

491.13031

207.8

[M+Na-2H]-

453.09113

200.8

[M]+

432.11591

199.2

[M]-

432.11701

199.2

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-methyl-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