PubChemLite - 1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea (C22H19F5N4O2)

Structural Information

Molecular Formula

SMILES

CNC1=NC2=C(C(COC2)N(C)C(=O)NC3=CC(=C(C=C3)F)C(F)F)C4=CC(=C(C=C41)F)F

InChI

InChI=1S/C22H19F5N4O2/c1-28-21-12-7-16(25)15(24)6-11(12)19-17(30-21)8-33-9-18(19)31(2)22(32)29-10-3-4-14(23)13(5-10)20(26)27/h3-7,18,20H,8-9H2,1-2H3,(H,28,30)(H,29,32)

InChIKey

HVSCTHBPWHCJCD-UHFFFAOYSA-N

Compound name

1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-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]+	467.15010	212.1
[M+Na]+	489.13204	219.8
[M-H]-	465.13554	214.5
[M+NH4]+	484.17664	219.4
[M+K]+	505.10598	215.0
[M+H-H2O]+	449.14008	197.0
[M+HCOO]-	511.14102	224.2
[M+CH3COO]-	525.15667	249.0
[M+Na-2H]-	487.11749	210.7
[M]+	466.14227	207.1
[M]-	466.14337	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.15010

212.1

[M+Na]+

489.13204

219.8

[M-H]-

465.13554

214.5

[M+NH4]+

484.17664

219.4

[M+K]+

505.10598

215.0

[M+H-H2O]+

449.14008

197.0

[M+HCOO]-

511.14102

224.2

[M+CH3COO]-

525.15667

249.0

[M+Na-2H]-

487.11749

210.7

[M]+

466.14227

207.1

[M]-

466.14337

207.1

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

1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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