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]+ 265.08190 158.7
[M+Na]+ 287.06384 169.3
[M+NH4]+ 282.10844 164.1
[M+K]+ 303.03778 164.2
[M-H]- 263.06734 157.5
[M+Na-2H]- 285.04929 162.7
[M]+ 264.07407 159.5
[M]- 264.07517 159.5
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.