CID 389358

1-[(2-acetoxyethoxy)methyl]barbituric acid

Structural Information

Molecular Formula
C9H12N2O6
SMILES
CC(=O)OCCOCN1C(=O)CC(=O)NC1=O
InChI
InChI=1S/C9H12N2O6/c1-6(12)17-3-2-16-5-11-8(14)4-7(13)10-9(11)15/h2-5H2,1H3,(H,10,13,15)
InChIKey
GTLSZXVPIAVXIH-UHFFFAOYSA-N
Compound name
2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.06953 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07681 148.8
[M+Na]+ 267.05875 155.9
[M-H]- 243.06225 148.0
[M+NH4]+ 262.10335 162.7
[M+K]+ 283.03269 154.9
[M+H-H2O]+ 227.06679 141.7
[M+HCOO]- 289.06773 165.9
[M+CH3COO]- 303.08338 188.5
[M+Na-2H]- 265.04420 150.8
[M]+ 244.06898 150.0
[M]- 244.07008 150.0
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.