CID 15557863

5-(3,4-dihydroxyphenyl)-5-ethylbarbituric acid

Structural Information

Molecular Formula
C12H12N2O5
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C12H12N2O5/c1-2-12(6-3-4-7(15)8(16)5-6)9(17)13-11(19)14-10(12)18/h3-5,15-16H,2H2,1H3,(H2,13,14,17,18,19)
InChIKey
NDDVAGKNEASBMV-UHFFFAOYSA-N
Compound name
5-(3,4-dihydroxyphenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.07462 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.081896 157.9
[M+Na]+ 287.063838 166.6
[M-H]- 263.067344 157.4
[M+NH4]+ 282.108443 171.2
[M+K]+ 303.037778 161.7
[M+H-H2O]+ 247.071880 151.5
[M+HCOO]- 309.072821 171.4
[M+CH3COO]- 323.088471 187.1
[M+Na-2H]- 285.049286 160.2
[M]+ 264.07407142 153.3
[M]- 264.07516858 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.