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 157.9
[M+Na]+ 287.06384 166.6
[M-H]- 263.06734 157.4
[M+NH4]+ 282.10844 171.2
[M+K]+ 303.03778 161.7
[M+H-H2O]+ 247.07188 151.5
[M+HCOO]- 309.07282 171.4
[M+CH3COO]- 323.08847 187.1
[M+Na-2H]- 285.04929 160.2
[M]+ 264.07407 153.3
[M]- 264.07517 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.