PubChemLite - 1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methyl-3-(3,4,5-trifluorophenyl)urea (C20H14F5N3O3)

Structural Information

Molecular Formula

SMILES

CN(C1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C(=C4)F)F)F

InChI

InChI=1S/C20H14F5N3O3/c1-28(20(30)26-8-2-13(23)18(25)14(24)3-8)16-7-31-6-15-17(16)9-4-11(21)12(22)5-10(9)19(29)27-15/h2-5,16H,6-7H2,1H3,(H,26,30)(H,27,29)

InChIKey

OQRGNWRXVLUVPQ-UHFFFAOYSA-N

Compound name

1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methyl-3-(3,4,5-trifluorophenyl)urea

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]+	440.10280	202.3
[M+Na]+	462.08474	212.7
[M-H]-	438.08824	204.3
[M+NH4]+	457.12934	210.7
[M+K]+	478.05868	207.0
[M+H-H2O]+	422.09278	188.0
[M+HCOO]-	484.09372	213.9
[M+CH3COO]-	498.10937	238.1
[M+Na-2H]-	460.07019	201.5
[M]+	439.09497	197.3
[M]-	439.09607	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.10280

202.3

[M+Na]+

462.08474

212.7

[M-H]-

438.08824

204.3

[M+NH4]+

457.12934

210.7

[M+K]+

478.05868

207.0

[M+H-H2O]+

422.09278

188.0

[M+HCOO]-

484.09372

213.9

[M+CH3COO]-

498.10937

238.1

[M+Na-2H]-

460.07019

201.5

[M]+

439.09497

197.3

[M]-

439.09607

197.3

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-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methyl-3-(3,4,5-trifluorophenyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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