PubChemLite - Schembl23536952 (C21H18Cl2FN3O3)

Structural Information

Molecular Formula

SMILES

CCN(C1COCC2=C1C3=C(C=C(C=C3)Cl)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C21H18Cl2FN3O3/c1-2-27(21(29)25-12-4-6-16(24)15(23)8-12)18-10-30-9-17-19(18)13-5-3-11(22)7-14(13)20(28)26-17/h3-8,18H,2,9-10H2,1H3,(H,25,29)(H,26,28)

InChIKey

ARTKFTSGIPAQHN-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-chloro-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]+	450.07820	201.5
[M+Na]+	472.06014	210.4
[M-H]-	448.06364	207.1
[M+NH4]+	467.10474	210.9
[M+K]+	488.03408	204.5
[M+H-H2O]+	432.06818	192.2
[M+HCOO]-	494.06912	208.1
[M+CH3COO]-	508.08477	209.7
[M+Na-2H]-	470.04559	203.4
[M]+	449.07037	204.6
[M]-	449.07147	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.07820

201.5

[M+Na]+

472.06014

210.4

[M-H]-

448.06364

207.1

[M+NH4]+

467.10474

210.9

[M+K]+

488.03408

204.5

[M+H-H2O]+

432.06818

192.2

[M+HCOO]-

494.06912

208.1

[M+CH3COO]-

508.08477

209.7

[M+Na-2H]-

470.04559

203.4

[M]+

449.07037

204.6

[M]-

449.07147

204.6

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

Schembl23536952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe