PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C20H15ClF3N3O2S)

Structural Information

Molecular Formula

SMILES

CN(C1CSCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H15ClF3N3O2S/c1-27(20(29)25-9-2-3-13(22)12(21)4-9)17-8-30-7-16-18(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

YMKKWNUBGUBNOE-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8,9-difluoro-6-oxo-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]+	454.05983	195.9
[M+Na]+	476.04177	205.5
[M-H]-	452.04527	198.9
[M+NH4]+	471.08637	206.5
[M+K]+	492.01571	197.4
[M+H-H2O]+	436.04981	185.5
[M+HCOO]-	498.05075	201.4
[M+CH3COO]-	512.06640	203.8
[M+Na-2H]-	474.02722	195.8
[M]+	453.05200	196.0
[M]-	453.05310	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.05983

195.9

[M+Na]+

476.04177

205.5

[M-H]-

452.04527

198.9

[M+NH4]+

471.08637

206.5

[M+K]+

492.01571

197.4

[M+H-H2O]+

436.04981

185.5

[M+HCOO]-

498.05075

201.4

[M+CH3COO]-

512.06640

203.8

[M+Na-2H]-

474.02722

195.8

[M]+

453.05200

196.0

[M]-

453.05310

196.0

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-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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