PubChemLite - 3-(3,5-dichloro-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C20H15Cl2F2N3O3)

Structural Information

Molecular Formula

SMILES

CN(C1COCC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C(=C4)Cl)F)Cl

InChI

InChI=1S/C20H15Cl2F2N3O3/c1-27(20(29)25-10-5-13(21)18(24)14(22)6-10)16-8-30-7-15-17(16)11-3-2-9(23)4-12(11)19(28)26-15/h2-6,16H,7-8H2,1H3,(H,25,29)(H,26,28)

InChIKey

RYBWBFUHLFPRNM-UHFFFAOYSA-N

Compound name

3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-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]+	454.05315	200.5
[M+Na]+	476.03509	210.8
[M-H]-	452.03859	205.3
[M+NH4]+	471.07969	210.0
[M+K]+	492.00903	204.7
[M+H-H2O]+	436.04313	190.7
[M+HCOO]-	498.04407	206.4
[M+CH3COO]-	512.05972	208.8
[M+Na-2H]-	474.02054	201.6
[M]+	453.04532	202.8
[M]-	453.04642	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.05315

200.5

[M+Na]+

476.03509

210.8

[M-H]-

452.03859

205.3

[M+NH4]+

471.07969

210.0

[M+K]+

492.00903

204.7

[M+H-H2O]+

436.04313

190.7

[M+HCOO]-

498.04407

206.4

[M+CH3COO]-

512.05972

208.8

[M+Na-2H]-

474.02054

201.6

[M]+

453.04532

202.8

[M]-

453.04642

202.8

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

3-(3,5-dichloro-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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