CID 3008898

1-[(2r,5r)-5-(hydroxymethyl)-5-prop-1-ynyl-2h-furan-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₄

SMILES

CC#C[C@]1(C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)CO

InChI

InChI=1S/C13H14N2O4/c1-3-5-13(8-16)6-4-10(19-13)15-7-9(2)11(17)14-12(15)18/h4,6-7,10,16H,8H2,1-2H3,(H,14,17,18)/t10-,13+/m1/s1

InChIKey

WKADEDXMIJQRAS-MFKMUULPSA-N

Compound name

1-[(2R,5R)-5-(hydroxymethyl)-5-prop-1-ynyl-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.09537 Da
Monoisotopic Mass: -0.2
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]+	263.102646	155.0
[M+Na]+	285.084588	167.3
[M-H]-	261.088094	155.7
[M+NH4]+	280.129193	168.5
[M+K]+	301.058528	162.0
[M+H-H2O]+	245.092630	141.9
[M+HCOO]-	307.093571	168.1
[M+CH3COO]-	321.109221	195.9
[M+Na-2H]-	283.070036	157.3
[M]+	262.09482142	150.7
[M]-	262.09591858	150.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.