CID 122197277

5-(3,4-dihydroxy-1,5-cyclohexadien-1-yl)-5-ethyl-2,4,6(1h,3h,5h)-pyrimidinetrione

Structural Information

Molecular Formula
C12H14N2O5
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CC(C(C=C2)O)O
InChI
InChI=1S/C12H14N2O5/c1-2-12(6-3-4-7(15)8(16)5-6)9(17)13-11(19)14-10(12)18/h3-5,7-8,15-16H,2H2,1H3,(H2,13,14,17,18,19)
InChIKey
UGFLLWMLFCOVBY-UHFFFAOYSA-N
Compound name
5-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

266.09027 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.097546 159.5
[M+Na]+ 289.079488 167.2
[M-H]- 265.082994 158.5
[M+NH4]+ 284.124093 172.7
[M+K]+ 305.053428 162.4
[M+H-H2O]+ 249.087530 153.1
[M+HCOO]- 311.088471 171.5
[M+CH3COO]- 325.104121 187.6
[M+Na-2H]- 287.064936 160.8
[M]+ 266.08972142 153.5
[M]- 266.09081858 153.5
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.