PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8,9-difluoro-3,3,6-trioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C20H15ClF3N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H15ClF3N3O4S/c1-27(20(29)25-9-2-3-13(22)12(21)4-9)17-8-32(30,31)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

ZBELTINMGHVIGI-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8,9-difluoro-3,3,6-trioxo-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]+	486.04968	200.0
[M+Na]+	508.03162	211.2
[M-H]-	484.03512	203.5
[M+NH4]+	503.07622	211.2
[M+K]+	524.00556	204.1
[M+H-H2O]+	468.03966	190.1
[M+HCOO]-	530.04060	206.0
[M+CH3COO]-	544.05625	239.8
[M+Na-2H]-	506.01707	201.4
[M]+	485.04185	202.3
[M]-	485.04295	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.04968

200.0

[M+Na]+

508.03162

211.2

[M-H]-

484.03512

203.5

[M+NH4]+

503.07622

211.2

[M+K]+

524.00556

204.1

[M+H-H2O]+

468.03966

190.1

[M+HCOO]-

530.04060

206.0

[M+CH3COO]-

544.05625

239.8

[M+Na-2H]-

506.01707

201.4

[M]+

485.04185

202.3

[M]-

485.04295

202.3

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-3,3,6-trioxo-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