PubChemLite - 3-(3-chloro-4,5-difluoro-phenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C20H15ClF3N3O3)

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)F

InChI

InChI=1S/C20H15ClF3N3O3/c1-27(20(29)25-10-5-13(21)18(24)14(23)6-10)16-8-30-7-15-17(16)11-3-2-9(22)4-12(11)19(28)26-15/h2-6,16H,7-8H2,1H3,(H,25,29)(H,26,28)

InChIKey

OGYKARXNZGRZLF-UHFFFAOYSA-N

Compound name

3-(3-chloro-4,5-difluorophenyl)-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]+	438.08268	199.4
[M+Na]+	460.06462	209.5
[M-H]-	436.06812	203.6
[M+NH4]+	455.10922	208.8
[M+K]+	476.03856	203.5
[M+H-H2O]+	420.07266	187.7
[M+HCOO]-	482.07360	209.0
[M+CH3COO]-	496.08925	207.7
[M+Na-2H]-	458.05007	200.4
[M]+	437.07485	198.9
[M]-	437.07595	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.08268

199.4

[M+Na]+

460.06462

209.5

[M-H]-

436.06812

203.6

[M+NH4]+

455.10922

208.8

[M+K]+

476.03856

203.5

[M+H-H2O]+

420.07266

187.7

[M+HCOO]-

482.07360

209.0

[M+CH3COO]-

496.08925

207.7

[M+Na-2H]-

458.05007

200.4

[M]+

437.07485

198.9

[M]-

437.07595

198.9

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

3-(3-chloro-4,5-difluoro-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

Literature stripe

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