CID 11637356

Chembl210663

Structural Information

Molecular Formula

C₉H₁₄N₂O₆

SMILES

C1=C(C(=O)NC(=O)N1COC(CO)CO)CO

InChI

InChI=1S/C9H14N2O6/c12-2-6-1-11(9(16)10-8(6)15)5-17-7(3-13)4-14/h1,7,12-14H,2-5H2,(H,10,15,16)

InChIKey

IKKFZBLTLHIJJF-UHFFFAOYSA-N

Compound name

1-(1,3-dihydroxypropan-2-yloxymethyl)-5-(hydroxymethyl)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.08519 Da
Monoisotopic Mass: -2.5
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]+	247.092466	150.1
[M+Na]+	269.074408	158.1
[M-H]-	245.077914	146.2
[M+NH4]+	264.119013	162.1
[M+K]+	285.048348	155.1
[M+H-H2O]+	229.082450	143.1
[M+HCOO]-	291.083391	166.5
[M+CH3COO]-	305.099041	182.8
[M+Na-2H]-	267.059856	153.1
[M]+	246.08464142	151.3
[M]-	246.08573858	151.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.