PubChemLite - 1-(3-acetyl-8-fluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-3-(3-cyano-4-fluoro-phenyl)-1-methyl-urea (C23H19F2N5O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CC(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/C23H19F2N5O3/c1-12(31)30-10-19-21(16-5-3-14(24)8-17(16)22(32)28-19)20(11-30)29(2)23(33)27-15-4-6-18(25)13(7-15)9-26/h3-8,20H,10-11H2,1-2H3,(H,27,33)(H,28,32)

InChIKey

CFFHMXPMBYKEGH-UHFFFAOYSA-N

Compound name

1-(3-acetyl-8-fluoro-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]+	452.15288	209.1
[M+Na]+	474.13482	218.0
[M-H]-	450.13832	209.8
[M+NH4]+	469.17942	214.9
[M+K]+	490.10876	209.7
[M+H-H2O]+	434.14286	190.7
[M+HCOO]-	496.14380	218.4
[M+CH3COO]-	510.15945	246.7
[M+Na-2H]-	472.12027	207.4
[M]+	451.14505	200.5
[M]-	451.14615	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.15288

209.1

[M+Na]+

474.13482

218.0

[M-H]-

450.13832

209.8

[M+NH4]+

469.17942

214.9

[M+K]+

490.10876

209.7

[M+H-H2O]+

434.14286

190.7

[M+HCOO]-

496.14380

218.4

[M+CH3COO]-

510.15945

246.7

[M+Na-2H]-

472.12027

207.4

[M]+

451.14505

200.5

[M]-

451.14615

200.5

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-fluoro-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

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