PubChemLite - Schembl23537085 (C20H16ClF2N3O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H16ClF2N3O3/c1-26(20(28)24-11-3-5-15(23)14(21)7-11)17-9-29-8-16-18(17)12-4-2-10(22)6-13(12)19(27)25-16/h2-7,17H,8-9H2,1H3,(H,24,28)(H,25,27)/t17-/m1/s1

InChIKey

LUNARCYFNAWKCV-QGZVFWFLSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[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]+	420.09212	195.3
[M+Na]+	442.07406	204.4
[M-H]-	418.07756	200.5
[M+NH4]+	437.11866	205.2
[M+K]+	458.04800	198.9
[M+H-H2O]+	402.08210	184.4
[M+HCOO]-	464.08304	206.0
[M+CH3COO]-	478.09869	204.0
[M+Na-2H]-	440.05951	197.7
[M]+	419.08429	195.4
[M]-	419.08539	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.09212

195.3

[M+Na]+

442.07406

204.4

[M-H]-

418.07756

200.5

[M+NH4]+

437.11866

205.2

[M+K]+

458.04800

198.9

[M+H-H2O]+

402.08210

184.4

[M+HCOO]-

464.08304

206.0

[M+CH3COO]-

478.09869

204.0

[M+Na-2H]-

440.05951

197.7

[M]+

419.08429

195.4

[M]-

419.08539

195.4

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

Schembl23537085

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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