PubChemLite - Schembl23536987 (C21H18ClF2N3O4)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)OC)Cl

InChI

InChI=1S/C21H18ClF2N3O4/c1-27(21(29)25-10-3-4-18(30-2)13(22)5-10)17-9-31-8-16-19(17)11-6-14(23)15(24)7-12(11)20(28)26-16/h3-7,17H,8-9H2,1-2H3,(H,25,29)(H,26,28)/t17-/m1/s1

InChIKey

XGSYTOPAJUKUGM-QGZVFWFLSA-N

Compound name

3-(3-chloro-4-methoxyphenyl)-1-[(1S)-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]+	450.10268	203.2
[M+Na]+	472.08462	212.4
[M-H]-	448.08812	208.6
[M+NH4]+	467.12922	212.0
[M+K]+	488.05856	207.7
[M+H-H2O]+	432.09266	192.1
[M+HCOO]-	494.09360	213.7
[M+CH3COO]-	508.10925	237.4
[M+Na-2H]-	470.07007	204.6
[M]+	449.09485	205.4
[M]-	449.09595	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.10268

203.2

[M+Na]+

472.08462

212.4

[M-H]-

448.08812

208.6

[M+NH4]+

467.12922

212.0

[M+K]+

488.05856

207.7

[M+H-H2O]+

432.09266

192.1

[M+HCOO]-

494.09360

213.7

[M+CH3COO]-

508.10925

237.4

[M+Na-2H]-

470.07007

204.6

[M]+

449.09485

205.4

[M]-

449.09595

205.4

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

Schembl23536987

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe