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-sulfamoylethyl)urea (C21H18ClF3N4O5S)

Structural Information

Molecular Formula

SMILES

C1C(C2=C(CO1)NC(=O)C3=CC(=C(C=C32)F)F)N(CCS(=O)(=O)N)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C21H18ClF3N4O5S/c22-13-5-10(1-2-14(13)23)27-21(31)29(3-4-35(26,32)33)18-9-34-8-17-19(18)11-6-15(24)16(25)7-12(11)20(30)28-17/h1-2,5-7,18H,3-4,8-9H2,(H,27,31)(H,28,30)(H2,26,32,33)

InChIKey

UNPWZCQBGHRDCR-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-sulfamoylethyl)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]+	531.07112	214.4
[M+Na]+	553.05306	222.5
[M-H]-	529.05656	217.5
[M+NH4]+	548.09766	219.5
[M+K]+	569.02700	217.2
[M+H-H2O]+	513.06110	203.9
[M+HCOO]-	575.06204	218.4
[M+CH3COO]-	589.07769	250.1
[M+Na-2H]-	551.03851	216.4
[M]+	530.06329	216.1
[M]-	530.06439	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.07112

214.4

[M+Na]+

553.05306

222.5

[M-H]-

529.05656

217.5

[M+NH4]+

548.09766

219.5

[M+K]+

569.02700

217.2

[M+H-H2O]+

513.06110

203.9

[M+HCOO]-

575.06204

218.4

[M+CH3COO]-

589.07769

250.1

[M+Na-2H]-

551.03851

216.4

[M]+

530.06329

216.1

[M]-

530.06439

216.1

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-sulfamoylethyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe