PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-(8,9-difluoro-3,6-dioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C21H15F3N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H15F3N4O3S/c1-28(21(30)26-11-2-3-14(22)10(4-11)7-25)18-9-32(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

MCQWOAFBYLOPRU-UHFFFAOYSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-(8,9-difluoro-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]+	461.08898	207.7
[M+Na]+	483.07092	218.7
[M-H]-	459.07442	209.3
[M+NH4]+	478.11552	215.6
[M+K]+	499.04486	209.9
[M+H-H2O]+	443.07896	190.6
[M+HCOO]-	505.07990	214.4
[M+CH3COO]-	519.09555	213.3
[M+Na-2H]-	481.05637	205.9
[M]+	460.08115	200.9
[M]-	460.08225	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.08898

207.7

[M+Na]+

483.07092

218.7

[M-H]-

459.07442

209.3

[M+NH4]+

478.11552

215.6

[M+K]+

499.04486

209.9

[M+H-H2O]+

443.07896

190.6

[M+HCOO]-

505.07990

214.4

[M+CH3COO]-

519.09555

213.3

[M+Na-2H]-

481.05637

205.9

[M]+

460.08115

200.9

[M]-

460.08225

200.9

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-(8,9-difluoro-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

Patent stripe