CID 53396340

5-oxolenacil

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₃

SMILES

C1CCC(CC1)N2C(=O)C3=C(CCC3=O)NC2=O

InChI

InChI=1S/C13H16N2O3/c16-10-7-6-9-11(10)12(17)15(13(18)14-9)8-4-2-1-3-5-8/h8H,1-7H2,(H,14,18)

InChIKey

NNPFLBDSCLFQNM-UHFFFAOYSA-N

Compound name

3-cyclohexyl-6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4,5-trione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 248.11609 Da
Monoisotopic Mass: 1.0
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]+	249.123366	154.4
[M+Na]+	271.105308	162.5
[M-H]-	247.108814	157.9
[M+NH4]+	266.149913	171.1
[M+K]+	287.079248	157.7
[M+H-H2O]+	231.113350	146.7
[M+HCOO]-	293.114291	170.8
[M+CH3COO]-	307.129941	189.6
[M+Na-2H]-	269.090756	156.0
[M]+	248.11554142	149.9
[M]-	248.11663858	149.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.