CID 96898

Barbituric acid, 5-nonyl-

Structural Information

Molecular Formula

C₁₃H₂₂N₂O₃

SMILES

CCCCCCCCCC1C(=O)NC(=O)NC1=O

InChI

InChI=1S/C13H22N2O3/c1-2-3-4-5-6-7-8-9-10-11(16)14-13(18)15-12(10)17/h10H,2-9H2,1H3,(H2,14,15,16,17,18)

InChIKey

PDFZDDDFBSFXNI-UHFFFAOYSA-N

Compound name

5-nonyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 254.16304 Da
Monoisotopic Mass: 3.5
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]+	255.170316	162.1
[M+Na]+	277.152258	167.3
[M-H]-	253.155764	159.1
[M+NH4]+	272.196863	175.2
[M+K]+	293.126198	162.8
[M+H-H2O]+	237.160300	154.7
[M+HCOO]-	299.161241	176.4
[M+CH3COO]-	313.176891	192.0
[M+Na-2H]-	275.137706	162.1
[M]+	254.16249142	159.8
[M]-	254.16358858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe