CID 3023316

1-(1-cyclohexen-1-yl)-5-ethylbarbituric acid

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

CCC1C(=O)NC(=O)N(C1=O)C2=CCCCC2

InChI

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

InChIKey

LJCNUGBNIVRARQ-UHFFFAOYSA-N

Compound name

1-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.11609 Da
Monoisotopic Mass: 1.6
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	154.2
[M+Na]+	259.105308	160.5
[M-H]-	235.108814	156.2
[M+NH4]+	254.149913	168.4
[M+K]+	275.079248	156.8
[M+H-H2O]+	219.113350	146.2
[M+HCOO]-	281.114291	169.0
[M+CH3COO]-	295.129941	189.2
[M+Na-2H]-	257.090756	155.0
[M]+	236.11554142	148.4
[M]-	236.11663858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.