PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C21H15F3N4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H15F3N4O2S/c1-28(21(30)26-11-2-3-14(22)10(4-11)7-25)18-9-31-8-17-19(18)12-5-15(23)16(24)6-13(12)20(29)27-17/h2-6,18H,8-9H2,1H3,(H,26,30)(H,27,29)

InChIKey

NBUBNEVYRYFFTD-UHFFFAOYSA-N

Compound name

3-(3-cyano-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]+	445.09408	203.8
[M+Na]+	467.07602	214.3
[M-H]-	443.07952	205.1
[M+NH4]+	462.12062	212.2
[M+K]+	483.04996	205.0
[M+H-H2O]+	427.08406	186.6
[M+HCOO]-	489.08500	210.3
[M+CH3COO]-	503.10065	209.4
[M+Na-2H]-	465.06147	202.5
[M]+	444.08625	196.1
[M]-	444.08735	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.09408

203.8

[M+Na]+

467.07602

214.3

[M-H]-

443.07952

205.1

[M+NH4]+

462.12062

212.2

[M+K]+

483.04996

205.0

[M+H-H2O]+

427.08406

186.6

[M+HCOO]-

489.08500

210.3

[M+CH3COO]-

503.10065

209.4

[M+Na-2H]-

465.06147

202.5

[M]+

444.08625

196.1

[M]-

444.08735

196.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-(3-cyano-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

Patent stripe