CID 24190

5-(2,3-dimethyl-2-hydroxybutyl)-5-ethylbarbituric acid

Structural Information

Molecular Formula
C12H20N2O4
SMILES
CCC1(C(=O)NC(=O)NC1=O)CC(C)(C(C)C)O
InChI
InChI=1S/C12H20N2O4/c1-5-12(6-11(4,18)7(2)3)8(15)13-10(17)14-9(12)16/h7,18H,5-6H2,1-4H3,(H2,13,14,15,16,17)
InChIKey
FKFQTWRRMFBKDP-UHFFFAOYSA-N
Compound name
5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.1423 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.14958 159.2
[M+Na]+ 279.13152 165.5
[M-H]- 255.13502 155.9
[M+NH4]+ 274.17612 173.7
[M+K]+ 295.10546 162.5
[M+H-H2O]+ 239.13956 154.5
[M+HCOO]- 301.14050 170.1
[M+CH3COO]- 315.15615 189.6
[M+Na-2H]- 277.11697 160.8
[M]+ 256.14175 155.6
[M]- 256.14285 155.6
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.