CID 20277

5-butyl-5-ethyl-1-methylbarbituric acid

Structural Information

Molecular Formula
C11H18N2O3
SMILES
CCCCC1(C(=O)NC(=O)N(C1=O)C)CC
InChI
InChI=1S/C11H18N2O3/c1-4-6-7-11(5-2)8(14)12-10(16)13(3)9(11)15/h4-7H2,1-3H3,(H,12,14,16)
InChIKey
REJLZMLFNWVMTE-UHFFFAOYSA-N
Compound name
5-butyl-5-ethyl-1-methyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.13174 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.13902 149.5
[M+Na]+ 249.12096 158.0
[M-H]- 225.12446 149.1
[M+NH4]+ 244.16556 167.0
[M+K]+ 265.09490 155.3
[M+H-H2O]+ 209.12900 143.8
[M+HCOO]- 271.12994 166.1
[M+CH3COO]- 285.14559 189.2
[M+Na-2H]- 247.10641 152.0
[M]+ 226.13119 149.2
[M]- 226.13229 149.2
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.