PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C20H16ClF2N3O2S)

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)Cl

InChI

InChI=1S/C20H16ClF2N3O2S/c1-26(20(28)24-11-3-5-15(23)14(21)7-11)17-9-29-8-16-18(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

PXQGTNCAVDFQMW-UHFFFAOYSA-N

Compound name

3-(3-chloro-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]+	436.06926	192.5
[M+Na]+	458.05120	201.3
[M-H]-	434.05470	196.7
[M+NH4]+	453.09580	203.8
[M+K]+	474.02514	193.7
[M+H-H2O]+	418.05924	183.0
[M+HCOO]-	480.06018	199.2
[M+CH3COO]-	494.07583	200.8
[M+Na-2H]-	456.03665	193.7
[M]+	435.06143	193.2
[M]-	435.06253	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.06926

192.5

[M+Na]+

458.05120

201.3

[M-H]-

434.05470

196.7

[M+NH4]+

453.09580

203.8

[M+K]+

474.02514

193.7

[M+H-H2O]+

418.05924

183.0

[M+HCOO]-

480.06018

199.2

[M+CH3COO]-

494.07583

200.8

[M+Na-2H]-

456.03665

193.7

[M]+

435.06143

193.2

[M]-

435.06253

193.2

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-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

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