PubChemLite - 1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-(3,4-difluorophenyl)-1-methyl-urea (C20H15F4N3O3)

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

InChI

InChI=1S/C20H15F4N3O3/c1-27(20(29)25-9-2-3-12(21)13(22)4-9)17-8-30-7-16-18(17)10-5-14(23)15(24)6-11(10)19(28)26-16/h2-6,17H,7-8H2,1H3,(H,25,29)(H,26,28)

InChIKey

JKIWJOXVUWQVEC-UHFFFAOYSA-N

Compound name

1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-(3,4-difluorophenyl)-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]+	422.11223	197.7
[M+Na]+	444.09417	207.1
[M-H]-	420.09767	200.7
[M+NH4]+	439.13877	206.6
[M+K]+	460.06811	201.8
[M+H-H2O]+	404.10221	184.2
[M+HCOO]-	466.10315	210.5
[M+CH3COO]-	480.11880	234.1
[M+Na-2H]-	442.07962	198.3
[M]+	421.10440	193.3
[M]-	421.10550	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.11223

197.7

[M+Na]+

444.09417

207.1

[M-H]-

420.09767

200.7

[M+NH4]+

439.13877

206.6

[M+K]+

460.06811

201.8

[M+H-H2O]+

404.10221

184.2

[M+HCOO]-

466.10315

210.5

[M+CH3COO]-

480.11880

234.1

[M+Na-2H]-

442.07962

198.3

[M]+

421.10440

193.3

[M]-

421.10550

193.3

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)-3-(3,4-difluorophenyl)-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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