PubChemLite - (2e)-3-[(3s,2r,5r)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))-3-(1,1,2,2-tetramethyl-1-silapropoxy)oxolan-2-yl]-2-fluoroprop-2-enenitrile (C18H26FN3O4Si)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)/C=C(\C#N)/F)O[Si](C)(C)C(C)(C)C

InChI

InChI=1S/C18H26FN3O4Si/c1-11-10-22(17(24)21-16(11)23)15-8-14(13(25-15)7-12(19)9-20)26-27(5,6)18(2,3)4/h7,10,13-15H,8H2,1-6H3,(H,21,23,24)/b12-7+/t13-,14+,15-/m1/s1

InChIKey

UAHSJUZTIVOHMP-KWYJDOARSA-N

Compound name

(E)-3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-fluoroprop-2-enenitrile

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]+	396.17494	190.3
[M+Na]+	418.15688	198.8
[M-H]-	394.16038	191.3
[M+NH4]+	413.20148	198.4
[M+K]+	434.13082	195.6
[M+H-H2O]+	378.16492	175.5
[M+HCOO]-	440.16586	199.0
[M+CH3COO]-	454.18151	225.7
[M+Na-2H]-	416.14233	188.5
[M]+	395.16711	185.7
[M]-	395.16821	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.17494

190.3

[M+Na]+

418.15688

198.8

[M-H]-

394.16038

191.3

[M+NH4]+

413.20148

198.4

[M+K]+

434.13082

195.6

[M+H-H2O]+

378.16492

175.5

[M+HCOO]-

440.16586

199.0

[M+CH3COO]-

454.18151

225.7

[M+Na-2H]-

416.14233

188.5

[M]+

395.16711

185.7

[M]-

395.16821

185.7

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

(2e)-3-[(3s,2r,5r)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))-3-(1,1,2,2-tetramethyl-1-silapropoxy)oxolan-2-yl]-2-fluoroprop-2-enenitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe