PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8,9-difluoro-3,6-dioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C20H15ClF3N3O3S)

Structural Information

Molecular Formula

SMILES

CN(C1CS(=O)CC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H15ClF3N3O3S/c1-27(20(29)25-9-2-3-13(22)12(21)4-9)17-8-31(30)7-16-18(17)10-5-14(23)15(24)6-11(10)19(28)26-16/h2-6,17H,7-8H2,1H3,(H,25,29)(H,26,28)

InChIKey

GIQGJZXOVSTXHG-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8,9-difluoro-3,6-dioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-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]+	470.05478	199.2
[M+Na]+	492.03672	209.5
[M-H]-	468.04022	202.6
[M+NH4]+	487.08132	209.3
[M+K]+	508.01066	201.8
[M+H-H2O]+	452.04476	188.9
[M+HCOO]-	514.04570	204.9
[M+CH3COO]-	528.06135	207.2
[M+Na-2H]-	490.02217	198.6
[M]+	469.04695	200.4
[M]-	469.04805	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.05478

199.2

[M+Na]+

492.03672

209.5

[M-H]-

468.04022

202.6

[M+NH4]+

487.08132

209.3

[M+K]+

508.01066

201.8

[M+H-H2O]+

452.04476

188.9

[M+HCOO]-

514.04570

204.9

[M+CH3COO]-

528.06135

207.2

[M+Na-2H]-

490.02217

198.6

[M]+

469.04695

200.4

[M]-

469.04805

200.4

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-3,6-dioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe