CID 48534

5-allyl-5-(1-ethoxyethyl)barbituric acid

Structural Information

Molecular Formula
C11H16N2O4
SMILES
CCOC(C)C1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C11H16N2O4/c1-4-6-11(7(3)17-5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKey
KIWOHIFJWAHQOV-UHFFFAOYSA-N
Compound name
5-(1-ethoxyethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.11101 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.11829 152.5
[M+Na]+ 263.10023 159.5
[M-H]- 239.10373 150.4
[M+NH4]+ 258.14483 168.1
[M+K]+ 279.07417 156.4
[M+H-H2O]+ 223.10827 146.8
[M+HCOO]- 285.10921 167.0
[M+CH3COO]- 299.12486 187.8
[M+Na-2H]- 261.08568 154.1
[M]+ 240.11046 150.1
[M]- 240.11156 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.