PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-(8-fluoro-3-methyl-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-1-methyl-urea (C22H19F2N5O2)

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)C#N

InChI

InChI=1S/C22H19F2N5O2/c1-28-10-18-20(15-5-3-13(23)8-16(15)21(30)27-18)19(11-28)29(2)22(31)26-14-4-6-17(24)12(7-14)9-25/h3-8,19H,10-11H2,1-2H3,(H,26,31)(H,27,30)

InChIKey

LOTJAYZEIKBPCW-UHFFFAOYSA-N

Compound name

3-(3-cyano-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]+	424.15798	202.3
[M+Na]+	446.13992	212.0
[M-H]-	422.14342	203.2
[M+NH4]+	441.18452	209.5
[M+K]+	462.11386	203.0
[M+H-H2O]+	406.14796	184.0
[M+HCOO]-	468.14890	212.7
[M+CH3COO]-	482.16455	207.9
[M+Na-2H]-	444.12537	202.0
[M]+	423.15015	193.5
[M]-	423.15125	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.15798

202.3

[M+Na]+

446.13992

212.0

[M-H]-

422.14342

203.2

[M+NH4]+

441.18452

209.5

[M+K]+

462.11386

203.0

[M+H-H2O]+

406.14796

184.0

[M+HCOO]-

468.14890

212.7

[M+CH3COO]-

482.16455

207.9

[M+Na-2H]-

444.12537

202.0

[M]+

423.15015

193.5

[M]-

423.15125

193.5

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-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