PubChemLite - Schembl23537004 (C21H17ClF3N3O3)

Structural Information

Molecular Formula

SMILES

CCN(C1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C21H17ClF3N3O3/c1-2-28(21(30)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(29)27-17/h3-7,18H,2,8-9H2,1H3,(H,26,30)(H,27,29)

InChIKey

OPGKEPUSGUQLIX-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-ethylurea

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	204.0
[M+Na]+	474.08028	213.6
[M-H]-	450.08378	208.0
[M+NH4]+	469.12488	212.8
[M+K]+	490.05422	207.5
[M+H-H2O]+	434.08832	192.1
[M+HCOO]-	496.08926	213.2
[M+CH3COO]-	510.10491	211.9
[M+Na-2H]-	472.06573	204.5
[M]+	451.09051	203.8
[M]-	451.09161	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.09834

204.0

[M+Na]+

474.08028

213.6

[M-H]-

450.08378

208.0

[M+NH4]+

469.12488

212.8

[M+K]+

490.05422

207.5

[M+H-H2O]+

434.08832

192.1

[M+HCOO]-

496.08926

213.2

[M+CH3COO]-

510.10491

211.9

[M+Na-2H]-

472.06573

204.5

[M]+

451.09051

203.8

[M]-

451.09161

203.8

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

Schembl23537004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe