CID 27360

Barbituric acid, 5,5-diethyl-1-pentyl-

Structural Information

Molecular Formula
C13H22N2O3
SMILES
CCCCCN1C(=O)C(C(=O)NC1=O)(CC)CC
InChI
InChI=1S/C13H22N2O3/c1-4-7-8-9-15-11(17)13(5-2,6-3)10(16)14-12(15)18/h4-9H2,1-3H3,(H,14,16,18)
InChIKey
ZFAYOFSMNONQIN-UHFFFAOYSA-N
Compound name
5,5-diethyl-1-pentyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.16304 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.17032 158.3
[M+Na]+ 277.15226 165.9
[M-H]- 253.15576 157.5
[M+NH4]+ 272.19686 174.6
[M+K]+ 293.12620 162.7
[M+H-H2O]+ 237.16030 152.2
[M+HCOO]- 299.16124 174.2
[M+CH3COO]- 313.17689 195.2
[M+Na-2H]- 275.13771 159.7
[M]+ 254.16249 158.7
[M]- 254.16359 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.