CID 48548

5-allyl-5-isopentylbarbituric acid sodium salt

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₃

SMILES

CC(C)CCC1(C(=O)NC(=O)NC1=O)CC=C

InChI

InChI=1S/C12H18N2O3/c1-4-6-12(7-5-8(2)3)9(15)13-11(17)14-10(12)16/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15,16,17)

InChIKey

OFGPEYHYGSLQGU-UHFFFAOYSA-N

Compound name

5-(3-methylbutyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 238.13174 Da
Monoisotopic Mass: 2.3
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]+	239.139016	154.3
[M+Na]+	261.120958	161.0
[M-H]-	237.124464	152.0
[M+NH4]+	256.165563	170.1
[M+K]+	277.094898	157.1
[M+H-H2O]+	221.129000	148.6
[M+HCOO]-	283.129941	168.3
[M+CH3COO]-	297.145591	188.6
[M+Na-2H]-	259.106406	155.2
[M]+	238.13119142	150.8
[M]-	238.13228858	150.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.