PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-(3-hydroxypropyl)urea (C22H20ClF2N3O4)

Structural Information

Molecular Formula

SMILES

C1C(C2=C(CO1)NC(=O)C3=C2C=CC(=C3)F)N(CCCO)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H20ClF2N3O4/c23-16-9-13(3-5-17(16)25)26-22(31)28(6-1-7-29)19-11-32-10-18-20(19)14-4-2-12(24)8-15(14)21(30)27-18/h2-5,8-9,19,29H,1,6-7,10-11H2,(H,26,31)(H,27,30)

InChIKey

QIRKVVHJYOMCAC-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-(3-hydroxypropyl)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]+	464.11833	205.8
[M+Na]+	486.10027	213.2
[M-H]-	462.10377	209.3
[M+NH4]+	481.14487	213.1
[M+K]+	502.07421	207.5
[M+H-H2O]+	446.10831	194.7
[M+HCOO]-	508.10925	214.5
[M+CH3COO]-	522.12490	236.9
[M+Na-2H]-	484.08572	207.2
[M]+	463.11050	206.2
[M]-	463.11160	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.11833

205.8

[M+Na]+

486.10027

213.2

[M-H]-

462.10377

209.3

[M+NH4]+

481.14487

213.1

[M+K]+

502.07421

207.5

[M+H-H2O]+

446.10831

194.7

[M+HCOO]-

508.10925

214.5

[M+CH3COO]-

522.12490

236.9

[M+Na-2H]-

484.08572

207.2

[M]+

463.11050

206.2

[M]-

463.11160

206.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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