PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-(8-fluoro-3,6-dioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C21H16F2N4O3S)

Structural Information

Molecular Formula

SMILES

CN(C1CS(=O)CC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C21H16F2N4O3S/c1-27(21(29)25-13-3-5-16(23)11(6-13)8-24)18-10-31(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

IEJWLQWXVYFDBM-UHFFFAOYSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-(8-fluoro-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]+	443.09841	206.0
[M+Na]+	465.08035	216.4
[M-H]-	441.08385	208.6
[M+NH4]+	460.12495	214.4
[M+K]+	481.05429	207.8
[M+H-H2O]+	425.08839	189.6
[M+HCOO]-	487.08933	213.7
[M+CH3COO]-	501.10498	211.9
[M+Na-2H]-	463.06580	205.3
[M]+	442.09058	199.8
[M]-	442.09168	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09841

206.0

[M+Na]+

465.08035

216.4

[M-H]-

441.08385

208.6

[M+NH4]+

460.12495

214.4

[M+K]+

481.05429

207.8

[M+H-H2O]+

425.08839

189.6

[M+HCOO]-

487.08933

213.7

[M+CH3COO]-

501.10498

211.9

[M+Na-2H]-

463.06580

205.3

[M]+

442.09058

199.8

[M]-

442.09168

199.8

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-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

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