PubChemLite - Schembl23537033 (C23H22ClF2N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22ClF2N3O3/c1-12(2)9-29(23(31)27-14-4-6-18(26)17(24)8-14)20-11-32-10-19-21(20)15-5-3-13(25)7-16(15)22(30)28-19/h3-8,12,20H,9-11H2,1-2H3,(H,27,31)(H,28,30)

InChIKey

MORMMLZKCHJTBL-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-(2-methylpropyl)urea

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]+	462.13905	208.6
[M+Na]+	484.12099	215.9
[M-H]-	460.12449	213.2
[M+NH4]+	479.16559	216.6
[M+K]+	500.09493	210.5
[M+H-H2O]+	444.12903	197.4
[M+HCOO]-	506.12997	217.2
[M+CH3COO]-	520.14562	240.5
[M+Na-2H]-	482.10644	208.4
[M]+	461.13122	209.1
[M]-	461.13232	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.13905

208.6

[M+Na]+

484.12099

215.9

[M-H]-

460.12449

213.2

[M+NH4]+

479.16559

216.6

[M+K]+

500.09493

210.5

[M+H-H2O]+

444.12903

197.4

[M+HCOO]-

506.12997

217.2

[M+CH3COO]-

520.14562

240.5

[M+Na-2H]-

482.10644

208.4

[M]+

461.13122

209.1

[M]-

461.13232

209.1

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

Schembl23537033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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