CID 452403

3,5-diohpentylthymine

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₄

SMILES

CC1=CN(C(=O)NC1=O)CCC(CCO)O

InChI

InChI=1S/C10H16N2O4/c1-7-6-12(10(16)11-9(7)15)4-2-8(14)3-5-13/h6,8,13-14H,2-5H2,1H3,(H,11,15,16)

InChIKey

YEPCFTBHKDVDKM-UHFFFAOYSA-N

Compound name

1-(3,5-dihydroxypentyl)-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 228.11101 Da
Monoisotopic Mass: -0.9
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]+	229.118286	149.3
[M+Na]+	251.100228	157.8
[M-H]-	227.103734	146.7
[M+NH4]+	246.144833	163.1
[M+K]+	267.074168	154.1
[M+H-H2O]+	211.108270	142.5
[M+HCOO]-	273.109211	166.5
[M+CH3COO]-	287.124861	183.4
[M+Na-2H]-	249.085676	152.1
[M]+	228.11046142	149.8
[M]-	228.11155858	149.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.