PubChemLite - Schembl23537396 (C21H17ClF3N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

UXCKRBIRFTYFEO-GOSISDBHSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-methoxy-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	205.2
[M+Na]+	474.08028	214.9
[M-H]-	450.08378	210.4
[M+NH4]+	469.12488	214.7
[M+K]+	490.05422	210.1
[M+H-H2O]+	434.08832	192.8
[M+HCOO]-	496.08926	215.7
[M+CH3COO]-	510.10491	240.3
[M+Na-2H]-	472.06573	206.0
[M]+	451.09051	207.3
[M]-	451.09161	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.09834

205.2

[M+Na]+

474.08028

214.9

[M-H]-

450.08378

210.4

[M+NH4]+

469.12488

214.7

[M+K]+

490.05422

210.1

[M+H-H2O]+

434.08832

192.8

[M+HCOO]-

496.08926

215.7

[M+CH3COO]-

510.10491

240.3

[M+Na-2H]-

472.06573

206.0

[M]+

451.09051

207.3

[M]-

451.09161

207.3

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

Schembl23537396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe