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-bromoprop-2-enenitrile (C18H26BrN3O4Si)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H26BrN3O4Si/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

ATROVJKNIPNUII-KWYJDOARSA-N

Compound name

(E)-2-bromo-3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-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]+	456.09488	196.1
[M+Na]+	478.07682	207.2
[M-H]-	454.08032	199.4
[M+NH4]+	473.12142	205.7
[M+K]+	494.05076	196.1
[M+H-H2O]+	438.08486	187.5
[M+HCOO]-	500.08580	206.0
[M+CH3COO]-	514.10145	229.8
[M+Na-2H]-	476.06227	195.7
[M]+	455.08705	209.0
[M]-	455.08815	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.09488

196.1

[M+Na]+

478.07682

207.2

[M-H]-

454.08032

199.4

[M+NH4]+

473.12142

205.7

[M+K]+

494.05076

196.1

[M+H-H2O]+

438.08486

187.5

[M+HCOO]-

500.08580

206.0

[M+CH3COO]-

514.10145

229.8

[M+Na-2H]-

476.06227

195.7

[M]+

455.08705

209.0

[M]-

455.08815

209.0

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-bromoprop-2-enenitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe