CID 492041

Chembl51907

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

CN1C(=CC(=O)N(C1=O)C)CC23CCCC2O3

InChI

InChI=1S/C12H16N2O3/c1-13-8(6-10(15)14(2)11(13)16)7-12-5-3-4-9(12)17-12/h6,9H,3-5,7H2,1-2H3

InChIKey

YBOCMTWUCDIEMD-UHFFFAOYSA-N

Compound name

1,3-dimethyl-6-(6-oxabicyclo[3.1.0]hexan-1-ylmethyl)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 236.11609 Da
Monoisotopic Mass: 0.1
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]+	237.123366	156.9
[M+Na]+	259.105308	170.1
[M-H]-	235.108814	164.1
[M+NH4]+	254.149913	171.3
[M+K]+	275.079248	167.0
[M+H-H2O]+	219.113350	150.4
[M+HCOO]-	281.114291	176.5
[M+CH3COO]-	295.129941	193.8
[M+Na-2H]-	257.090756	161.5
[M]+	236.11554142	163.4
[M]-	236.11663858	163.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.