PubChemLite - 3-(3-chlorophenyl)-1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C20H16ClF2N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H16ClF2N3O3/c1-26(20(28)24-11-4-2-3-10(21)5-11)17-9-29-8-16-18(17)12-6-14(22)15(23)7-13(12)19(27)25-16/h2-7,17H,8-9H2,1H3,(H,24,28)(H,25,27)

InChIKey

QSEQPPKSPMIDNJ-UHFFFAOYSA-N

Compound name

3-(3-chlorophenyl)-1-(8,9-difluoro-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]+	420.09212	195.3
[M+Na]+	442.07406	204.4
[M-H]-	418.07756	200.5
[M+NH4]+	437.11866	205.2
[M+K]+	458.04800	198.9
[M+H-H2O]+	402.08210	184.4
[M+HCOO]-	464.08304	206.0
[M+CH3COO]-	478.09869	204.0
[M+Na-2H]-	440.05951	197.7
[M]+	419.08429	195.4
[M]-	419.08539	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.09212

195.3

[M+Na]+

442.07406

204.4

[M-H]-

418.07756

200.5

[M+NH4]+

437.11866

205.2

[M+K]+

458.04800

198.9

[M+H-H2O]+

402.08210

184.4

[M+HCOO]-

464.08304

206.0

[M+CH3COO]-

478.09869

204.0

[M+Na-2H]-

440.05951

197.7

[M]+

419.08429

195.4

[M]-

419.08539

195.4

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

3-(3-chlorophenyl)-1-(8,9-difluoro-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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