CID 122889

1,3-diethylbarbituric acid

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CCN1C(=O)CC(=O)N(C1=O)CC
InChI
InChI=1S/C8H12N2O3/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
InChIKey
XUCMDLYIYOXEBF-UHFFFAOYSA-N
Compound name
1,3-diethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1548
Patents

184.0848 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.092076 137.2
[M+Na]+ 207.074018 146.5
[M-H]- 183.077524 138.4
[M+NH4]+ 202.118623 155.0
[M+K]+ 223.047958 145.0
[M+H-H2O]+ 167.082060 130.7
[M+HCOO]- 229.083001 156.3
[M+CH3COO]- 243.098651 183.1
[M+Na-2H]- 205.059466 140.3
[M]+ 184.08425142 137.3
[M]- 184.08534858 137.3
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

patents stripe