PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-(8,9-difluoro-3,3,6-trioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C21H15F3N4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H15F3N4O4S/c1-28(21(30)26-11-2-3-14(22)10(4-11)7-25)18-9-33(31,32)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

AXMINCUTUGLCLE-UHFFFAOYSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-(8,9-difluoro-3,3,6-trioxo-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]+	477.08388	211.0
[M+Na]+	499.06582	223.0
[M-H]-	475.06932	212.8
[M+NH4]+	494.11042	219.9
[M+K]+	515.03976	214.3
[M+H-H2O]+	459.07386	194.2
[M+HCOO]-	521.07480	217.9
[M+CH3COO]-	535.09045	246.5
[M+Na-2H]-	497.05127	210.8
[M]+	476.07605	205.3
[M]-	476.07715	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.08388

211.0

[M+Na]+

499.06582

223.0

[M-H]-

475.06932

212.8

[M+NH4]+

494.11042

219.9

[M+K]+

515.03976

214.3

[M+H-H2O]+

459.07386

194.2

[M+HCOO]-

521.07480

217.9

[M+CH3COO]-

535.09045

246.5

[M+Na-2H]-

497.05127

210.8

[M]+

476.07605

205.3

[M]-

476.07715

205.3

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-3,3,6-trioxo-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