PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-(2-methylsulfonylethyl)urea (C22H19ClF3N3O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCN(C1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H19ClF3N3O5S/c1-35(32,33)5-4-29(22(31)27-11-2-3-15(24)14(23)6-11)19-10-34-9-18-20(19)12-7-16(25)17(26)8-13(12)21(30)28-18/h2-3,6-8,19H,4-5,9-10H2,1H3,(H,27,31)(H,28,30)

InChIKey

DAOJPJYOVOCZQN-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-(2-methylsulfonylethyl)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]+	530.07588	215.4
[M+Na]+	552.05782	224.0
[M-H]-	528.06132	219.0
[M+NH4]+	547.10242	221.2
[M+K]+	568.03176	218.6
[M+H-H2O]+	512.06586	204.7
[M+HCOO]-	574.06680	218.7
[M+CH3COO]-	588.08245	247.9
[M+Na-2H]-	550.04327	216.9
[M]+	529.06805	218.9
[M]-	529.06915	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.07588

215.4

[M+Na]+

552.05782

224.0

[M-H]-

528.06132

219.0

[M+NH4]+

547.10242

221.2

[M+K]+

568.03176

218.6

[M+H-H2O]+

512.06586

204.7

[M+HCOO]-

574.06680

218.7

[M+CH3COO]-

588.08245

247.9

[M+Na-2H]-

550.04327

216.9

[M]+

529.06805

218.9

[M]-

529.06915

218.9

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-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-(2-methylsulfonylethyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe