PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-methyl-1-(5-oxo-1,2,4,6,7,8,9,10-octahydropyrano[3,4-c]quinolin-10-yl)urea (C20H21ClFN3O3)

Structural Information

Molecular Formula

SMILES

CN(C1CCCC2=C1C3=C(COCC3)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H21ClFN3O3/c1-25(20(27)23-11-5-6-15(22)14(21)9-11)17-4-2-3-16-18(17)12-7-8-28-10-13(12)19(26)24-16/h5-6,9,17H,2-4,7-8,10H2,1H3,(H,23,27)(H,24,26)

InChIKey

NDPIKJFBWBZNMD-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-oxo-1,2,4,6,7,8,9,10-octahydropyrano[3,4-c]quinolin-10-yl)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]+	406.13283	192.8
[M+Na]+	428.11477	198.9
[M-H]-	404.11827	198.1
[M+NH4]+	423.15937	202.9
[M+K]+	444.08871	194.0
[M+H-H2O]+	388.12281	182.8
[M+HCOO]-	450.12375	201.7
[M+CH3COO]-	464.13940	200.7
[M+Na-2H]-	426.10022	194.7
[M]+	405.12500	190.5
[M]-	405.12610	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.13283

192.8

[M+Na]+

428.11477

198.9

[M-H]-

404.11827

198.1

[M+NH4]+

423.15937

202.9

[M+K]+

444.08871

194.0

[M+H-H2O]+

388.12281

182.8

[M+HCOO]-

450.12375

201.7

[M+CH3COO]-

464.13940

200.7

[M+Na-2H]-

426.10022

194.7

[M]+

405.12500

190.5

[M]-

405.12610

190.5

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-fluoro-phenyl)-1-methyl-1-(5-oxo-1,2,4,6,7,8,9,10-octahydropyrano[3,4-c]quinolin-10-yl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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