CID 48443

D,l-5,5-diethyl-1-(2-methylbutyl)barbituric acid

Structural Information

Molecular Formula
C13H22N2O3
SMILES
CCC(C)CN1C(=O)C(C(=O)NC1=O)(CC)CC
InChI
InChI=1S/C13H22N2O3/c1-5-9(4)8-15-11(17)13(6-2,7-3)10(16)14-12(15)18/h9H,5-8H2,1-4H3,(H,14,16,18)
InChIKey
ACWSKGSGJTVNHL-UHFFFAOYSA-N
Compound name
5,5-diethyl-1-(2-methylbutyl)-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

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.17032 157.8
[M+Na]+ 277.15226 165.3
[M-H]- 253.15576 157.2
[M+NH4]+ 272.19686 174.1
[M+K]+ 293.12620 162.6
[M+H-H2O]+ 237.16030 152.1
[M+HCOO]- 299.16124 172.9
[M+CH3COO]- 313.17689 196.1
[M+Na-2H]- 275.13771 158.2
[M]+ 254.16249 157.7
[M]- 254.16359 157.7
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.