PubChemLite - Schembl23536880 (C20H15ClF3N3O4)

Structural Information

Molecular Formula

SMILES

CN(C1COC(C2=C1C3=CC(=C(C=C3C(=O)N2)F)F)O)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H15ClF3N3O4/c1-27(20(30)25-8-2-3-12(22)11(21)4-8)15-7-31-19(29)17-16(15)9-5-13(23)14(24)6-10(9)18(28)26-17/h2-6,15,19,29H,7H2,1H3,(H,25,30)(H,26,28)

InChIKey

IBYIRYJIURZFDK-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8,9-difluoro-4-hydroxy-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]+	454.07758	202.3
[M+Na]+	476.05952	212.5
[M-H]-	452.06302	205.6
[M+NH4]+	471.10412	210.5
[M+K]+	492.03346	206.9
[M+H-H2O]+	436.06756	191.1
[M+HCOO]-	498.06850	210.5
[M+CH3COO]-	512.08415	236.6
[M+Na-2H]-	474.04497	202.5
[M]+	453.06975	202.0
[M]-	453.07085	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.07758

202.3

[M+Na]+

476.05952

212.5

[M-H]-

452.06302

205.6

[M+NH4]+

471.10412

210.5

[M+K]+

492.03346

206.9

[M+H-H2O]+

436.06756

191.1

[M+HCOO]-

498.06850

210.5

[M+CH3COO]-

512.08415

236.6

[M+Na-2H]-

474.04497

202.5

[M]+

453.06975

202.0

[M]-

453.07085

202.0

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

Schembl23536880

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe