PubChemLite - 1-(3-acetyl-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-3-(3-cyano-4-fluoro-phenyl)-1-methyl-urea (C23H18F3N5O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CC(C2=C(C1)NC(=O)C3=CC(=C(C=C32)F)F)N(C)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C23H18F3N5O3/c1-11(32)31-9-19-21(14-6-17(25)18(26)7-15(14)22(33)29-19)20(10-31)30(2)23(34)28-13-3-4-16(24)12(5-13)8-27/h3-7,20H,9-10H2,1-2H3,(H,28,34)(H,29,33)

InChIKey

FGZMIMISQGSJKF-UHFFFAOYSA-N

Compound name

1-(3-acetyl-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-3-(3-cyano-4-fluorophenyl)-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]+	470.14345	211.3
[M+Na]+	492.12539	220.9
[M-H]-	468.12889	211.0
[M+NH4]+	487.16999	216.6
[M+K]+	508.09933	212.5
[M+H-H2O]+	452.13343	192.4
[M+HCOO]-	514.13437	219.7
[M+CH3COO]-	528.15002	250.2
[M+Na-2H]-	490.11084	208.5
[M]+	469.13562	202.2
[M]-	469.13672	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.14345

211.3

[M+Na]+

492.12539

220.9

[M-H]-

468.12889

211.0

[M+NH4]+

487.16999

216.6

[M+K]+

508.09933

212.5

[M+H-H2O]+

452.13343

192.4

[M+HCOO]-

514.13437

219.7

[M+CH3COO]-

528.15002

250.2

[M+Na-2H]-

490.11084

208.5

[M]+

469.13562

202.2

[M]-

469.13672

202.2

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

1-(3-acetyl-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-3-(3-cyano-4-fluoro-phenyl)-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe