PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8-fluoro-3,6-dioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C20H16ClF2N3O3S)

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)Cl

InChI

InChI=1S/C20H16ClF2N3O3S/c1-26(20(28)24-11-3-5-15(23)14(21)7-11)17-9-30(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

SWNKMRUDSVHTCF-UHFFFAOYSA-N

Compound name

3-(3-chloro-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]+	452.06418	195.9
[M+Na]+	474.04612	205.4
[M-H]-	450.04962	200.4
[M+NH4]+	469.09072	206.6
[M+K]+	490.02006	198.1
[M+H-H2O]+	434.05416	186.5
[M+HCOO]-	496.05510	202.8
[M+CH3COO]-	510.07075	204.2
[M+Na-2H]-	472.03157	196.6
[M]+	451.05635	197.7
[M]-	451.05745	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.06418

195.9

[M+Na]+

474.04612

205.4

[M-H]-

450.04962

200.4

[M+NH4]+

469.09072

206.6

[M+K]+

490.02006

198.1

[M+H-H2O]+

434.05416

186.5

[M+HCOO]-

496.05510

202.8

[M+CH3COO]-

510.07075

204.2

[M+Na-2H]-

472.03157

196.6

[M]+

451.05635

197.7

[M]-

451.05745

197.7

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-3,6-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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