PubChemLite - Schembl23537146 (C21H17ClF3N3O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C([C@@H](COC2)N(C)C(=O)NC3=CC(=C(C=C3)F)Cl)C4=CC(=C(C=C4C1=O)F)F

InChI

InChI=1S/C21H17ClF3N3O3/c1-27-17-8-31-9-18(19(17)11-6-15(24)16(25)7-12(11)20(27)29)28(2)21(30)26-10-3-4-14(23)13(22)5-10/h3-7,18H,8-9H2,1-2H3,(H,26,30)/t18-/m1/s1

InChIKey

AHISYTFRZNMJHT-GOSISDBHSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-5-methyl-6-oxo-2,4-dihydro-1H-pyrano[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]+	452.09834	205.6
[M+Na]+	474.08028	216.5
[M-H]-	450.08378	211.2
[M+NH4]+	469.12488	215.4
[M+K]+	490.05422	211.1
[M+H-H2O]+	434.08832	193.5
[M+HCOO]-	496.08926	216.2
[M+CH3COO]-	510.10491	241.1
[M+Na-2H]-	472.06573	205.6
[M]+	451.09051	207.5
[M]-	451.09161	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.09834

205.6

[M+Na]+

474.08028

216.5

[M-H]-

450.08378

211.2

[M+NH4]+

469.12488

215.4

[M+K]+

490.05422

211.1

[M+H-H2O]+

434.08832

193.5

[M+HCOO]-

496.08926

216.2

[M+CH3COO]-

510.10491

241.1

[M+Na-2H]-

472.06573

205.6

[M]+

451.09051

207.5

[M]-

451.09161

207.5

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

Schembl23537146

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe