CID 452031

Cis-4-(thymin-1-yl)-d-prolinol

Structural Information

Molecular Formula

C₁₀H₁₅N₃O₃

SMILES

CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H](NC2)CO

InChI

InChI=1S/C10H15N3O3/c1-6-4-13(10(16)12-9(6)15)8-2-7(5-14)11-3-8/h4,7-8,11,14H,2-3,5H2,1H3,(H,12,15,16)/t7-,8-/m1/s1

InChIKey

NPLAPYDJFDUZFI-HTQZYQBOSA-N

Compound name

1-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 225.11134 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

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]+	226.118616	150.0
[M+Na]+	248.100558	158.9
[M-H]-	224.104064	149.4
[M+NH4]+	243.145163	164.2
[M+K]+	264.074498	153.9
[M+H-H2O]+	208.108600	142.4
[M+HCOO]-	270.109541	166.0
[M+CH3COO]-	284.125191	181.0
[M+Na-2H]-	246.086006	151.0
[M]+	225.11079142	146.0
[M]-	225.11188858	146.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.