PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8-fluoro-3,3,6-trioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C20H16ClF2N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H16ClF2N3O4S/c1-26(20(28)24-11-3-5-15(23)14(21)7-11)17-9-31(29,30)8-16-18(17)12-4-2-10(22)6-13(12)19(27)25-16/h2-7,17H,8-9H2,1H3,(H,24,28)(H,25,27)

InChIKey

ACPJVDLPXAOMOD-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-fluoro-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]+	468.05910	197.1
[M+Na]+	490.04104	207.5
[M-H]-	466.04454	201.8
[M+NH4]+	485.08564	209.0
[M+K]+	506.01498	200.9
[M+H-H2O]+	450.04908	188.1
[M+HCOO]-	512.05002	204.3
[M+CH3COO]-	526.06567	205.7
[M+Na-2H]-	488.02649	199.8
[M]+	467.05127	200.1
[M]-	467.05237	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.05910

197.1

[M+Na]+

490.04104

207.5

[M-H]-

466.04454

201.8

[M+NH4]+

485.08564

209.0

[M+K]+

506.01498

200.9

[M+H-H2O]+

450.04908

188.1

[M+HCOO]-

512.05002

204.3

[M+CH3COO]-

526.06567

205.7

[M+Na-2H]-

488.02649

199.8

[M]+

467.05127

200.1

[M]-

467.05237

200.1

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

3-(3-chloro-4-fluoro-phenyl)-1-(8-fluoro-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

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