CID 48431

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

Structural Information

Molecular Formula
C13H22N2O3
SMILES
CCC1(C(=O)NC(=O)N(C1=O)C(C)C(C)C)CC
InChI
InChI=1S/C13H22N2O3/c1-6-13(7-2)10(16)14-12(18)15(11(13)17)9(5)8(3)4/h8-9H,6-7H2,1-5H3,(H,14,16,18)
InChIKey
IJLCAGWNTNUBGN-UHFFFAOYSA-N
Compound name
5,5-diethyl-1-(3-methylbutan-2-yl)-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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.17032 157.1
[M+Na]+ 277.15226 164.3
[M-H]- 253.15576 156.6
[M+NH4]+ 272.19686 173.4
[M+K]+ 293.12620 162.3
[M+H-H2O]+ 237.16030 151.7
[M+HCOO]- 299.16124 171.2
[M+CH3COO]- 313.17689 197.0
[M+Na-2H]- 275.13771 156.4
[M]+ 254.16249 156.4
[M]- 254.16359 156.4
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.