CID 452402

3,5-diohpentyluracil

Structural Information

Molecular Formula

C₉H₁₄N₂O₄

SMILES

C1=CN(C(=O)NC1=O)CCC(CCO)O

InChI

InChI=1S/C9H14N2O4/c12-6-3-7(13)1-4-11-5-2-8(14)10-9(11)15/h2,5,7,12-13H,1,3-4,6H2,(H,10,14,15)

InChIKey

IJOKNRPQDXPCBX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 214.09535 Da
Monoisotopic Mass: -1.4
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]+	215.10263	145.0
[M+Na]+	237.08457	153.0
[M-H]-	213.08807	142.1
[M+NH4]+	232.12917	159.0
[M+K]+	253.05851	149.4
[M+H-H2O]+	197.09261	138.1
[M+HCOO]-	259.09355	162.6
[M+CH3COO]-	273.10920	179.1
[M+Na-2H]-	235.07002	149.0
[M]+	214.09480	144.7
[M]-	214.09590	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe