PubChemLite - Schembl23537196 (C22H18ClFN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18ClFN4O3/c1-2-28(22(30)26-13-4-6-17(24)16(23)8-13)19-11-31-10-18-20(19)14-5-3-12(9-25)7-15(14)21(29)27-18/h3-8,19H,2,10-11H2,1H3,(H,26,30)(H,27,29)

InChIKey

OMTBNDJLWQCWFR-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-cyano-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]+	441.11241	206.3
[M+Na]+	463.09435	216.7
[M-H]-	439.09785	210.0
[M+NH4]+	458.13895	213.9
[M+K]+	479.06829	208.2
[M+H-H2O]+	423.10239	190.0
[M+HCOO]-	485.10333	214.5
[M+CH3COO]-	499.11898	212.6
[M+Na-2H]-	461.07980	207.2
[M]+	440.10458	202.0
[M]-	440.10568	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.11241

206.3

[M+Na]+

463.09435

216.7

[M-H]-

439.09785

210.0

[M+NH4]+

458.13895

213.9

[M+K]+

479.06829

208.2

[M+H-H2O]+

423.10239

190.0

[M+HCOO]-

485.10333

214.5

[M+CH3COO]-

499.11898

212.6

[M+Na-2H]-

461.07980

207.2

[M]+

440.10458

202.0

[M]-

440.10568

202.0

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

Schembl23537196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe