Schembl23537069 (C22H20ClF3N4O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2CCN)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H20ClF3N4O3/c1-29(22(32)28-11-2-3-15(24)14(23)6-11)18-9-33-10-19-20(18)12-7-16(25)17(26)8-13(12)21(31)30(19)5-4-27/h2-3,6-8,18H,4-5,9-10,27H2,1H3,(H,28,32)/t18-/m1/s1

InChIKey

DZQHZRKKFSPUJO-GOSISDBHSA-N

Compound name

1-[(1S)-5-(2-aminoethyl)-8,9-difluoro-6-oxo-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]+	481.124876	215.0
[M+Na]+	503.106818	224.5
[M-H]-	479.110324	219.8
[M+NH4]+	498.151423	222.9
[M+K]+	519.080758	218.9
[M+H-H2O]+	463.114860	202.6
[M+HCOO]-	525.115801	225.6
[M+CH3COO]-	539.131451	248.9
[M+Na-2H]-	501.092266	214.1
[M]+	480.11705142	215.7
[M]-	480.11814858	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.124876

215.0

[M+Na]+

503.106818

224.5

[M-H]-

479.110324

219.8

[M+NH4]+

498.151423

222.9

[M+K]+

519.080758

218.9

[M+H-H2O]+

463.114860

202.6

[M+HCOO]-

525.115801

225.6

[M+CH3COO]-

539.131451

248.9

[M+Na-2H]-

501.092266

214.1

[M]+

480.11705142

215.7

[M]-

480.11814858

215.7

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

Schembl23537069

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe