PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C21H16F2N4O2S)

Structural Information

Molecular Formula

SMILES

CN(C1CSCC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C21H16F2N4O2S/c1-27(21(29)25-13-3-5-16(23)11(6-13)8-24)18-10-30-9-17-19(18)14-4-2-12(22)7-15(14)20(28)26-17/h2-7,18H,9-10H2,1H3,(H,25,29)(H,26,28)

InChIKey

NDSQUOITXOOHLC-UHFFFAOYSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-(8-fluoro-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]+	427.10348	202.0
[M+Na]+	449.08542	211.9
[M-H]-	425.08892	204.4
[M+NH4]+	444.13002	211.0
[M+K]+	465.05936	202.8
[M+H-H2O]+	409.09346	185.5
[M+HCOO]-	471.09440	209.5
[M+CH3COO]-	485.11005	208.0
[M+Na-2H]-	447.07087	201.8
[M]+	426.09565	194.9
[M]-	426.09675	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.10348

202.0

[M+Na]+

449.08542

211.9

[M-H]-

425.08892

204.4

[M+NH4]+

444.13002

211.0

[M+K]+

465.05936

202.8

[M+H-H2O]+

409.09346

185.5

[M+HCOO]-

471.09440

209.5

[M+CH3COO]-

485.11005

208.0

[M+Na-2H]-

447.07087

201.8

[M]+

426.09565

194.9

[M]-

426.09675

194.9

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-fluoro-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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