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

2
Patents

254.16304 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.17032 162.1
[M+Na]+ 277.15226 167.3
[M-H]- 253.15576 159.1
[M+NH4]+ 272.19686 175.2
[M+K]+ 293.12620 162.8
[M+H-H2O]+ 237.16030 154.7
[M+HCOO]- 299.16124 176.4
[M+CH3COO]- 313.17689 192.0
[M+Na-2H]- 275.13771 162.1
[M]+ 254.16249 159.8
[M]- 254.16359 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe