PubChemLite - 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluoro-phenyl)-1-methyl-urea (C22H21ClF3N5O2)

Structural Information

Molecular Formula

SMILES

CN(C1COCC2=C1C3=CC(=C(C=C3C(=N2)NCCN)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H21ClF3N5O2/c1-31(22(32)29-11-2-3-15(24)14(23)6-11)19-10-33-9-18-20(19)12-7-16(25)17(26)8-13(12)21(30-18)28-5-4-27/h2-3,6-8,19H,4-5,9-10,27H2,1H3,(H,28,30)(H,29,32)

InChIKey

HFWAHSBKIHFQKV-UHFFFAOYSA-N

Compound name

1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-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]+	480.14086	214.7
[M+Na]+	502.12280	222.5
[M-H]-	478.12630	219.0
[M+NH4]+	497.16740	222.2
[M+K]+	518.09674	216.8
[M+H-H2O]+	462.13084	202.0
[M+HCOO]-	524.13178	226.1
[M+CH3COO]-	538.14743	251.1
[M+Na-2H]-	500.10825	215.1
[M]+	479.13303	213.8
[M]-	479.13413	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14086

214.7

[M+Na]+

502.12280

222.5

[M-H]-

478.12630

219.0

[M+NH4]+

497.16740

222.2

[M+K]+

518.09674

216.8

[M+H-H2O]+

462.13084

202.0

[M+HCOO]-

524.13178

226.1

[M+CH3COO]-

538.14743

251.1

[M+Na-2H]-

500.10825

215.1

[M]+

479.13303

213.8

[M]-

479.13413

213.8

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

1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluoro-phenyl)-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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