PubChemLite - 1(2h)-pyrimidinecarboxamide, 3,4-dihydro-2,4-dioxo-5-fluoro-n-(2-((2-(methyldiphenylsilyl)ethyl)thio)ethyl)- (C22H24FN3O3SSi)

Structural Information

Molecular Formula

SMILES

C[Si](CCSCCNC(=O)N1C=C(C(=O)NC1=O)F)(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C22H24FN3O3SSi/c1-31(17-8-4-2-5-9-17,18-10-6-3-7-11-18)15-14-30-13-12-24-21(28)26-16-19(23)20(27)25-22(26)29/h2-11,16H,12-15H2,1H3,(H,24,28)(H,25,27,29)

InChIKey

BBYMTBHKTBJIFN-UHFFFAOYSA-N

Compound name

5-fluoro-N-[2-[2-[methyl(diphenyl)silyl]ethylsulfanyl]ethyl]-2,4-dioxopyrimidine-1-carboxamide

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]+	458.13646	206.7
[M+Na]+	480.11840	212.6
[M-H]-	456.12190	210.5
[M+NH4]+	475.16300	212.2
[M+K]+	496.09234	204.4
[M+H-H2O]+	440.12644	195.0
[M+HCOO]-	502.12738	218.5
[M+CH3COO]-	516.14303	226.5
[M+Na-2H]-	478.10385	207.6
[M]+	457.12863	207.6
[M]-	457.12973	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.13646

206.7

[M+Na]+

480.11840

212.6

[M-H]-

456.12190

210.5

[M+NH4]+

475.16300

212.2

[M+K]+

496.09234

204.4

[M+H-H2O]+

440.12644

195.0

[M+HCOO]-

502.12738

218.5

[M+CH3COO]-

516.14303

226.5

[M+Na-2H]-

478.10385

207.6

[M]+

457.12863

207.6

[M]-

457.12973

207.6

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

1(2h)-pyrimidinecarboxamide, 3,4-dihydro-2,4-dioxo-5-fluoro-n-(2-((2-(methyldiphenylsilyl)ethyl)thio)ethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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