CID 94692

2-o-isopropyl barbitone

Structural Information

Molecular Formula
C11H18N2O3
SMILES
CCC1(C(=O)NC(=NC1=O)OC(C)C)CC
InChI
InChI=1S/C11H18N2O3/c1-5-11(6-2)8(14)12-10(13-9(11)15)16-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)
InChIKey
GWBJKDRJBWUMFT-UHFFFAOYSA-N
Compound name
5,5-diethyl-2-propan-2-yloxy-1H-pyrimidine-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

226.13174 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.139016 150.1
[M+Na]+ 249.120958 158.2
[M-H]- 225.124464 149.8
[M+NH4]+ 244.165563 167.5
[M+K]+ 265.094898 156.4
[M+H-H2O]+ 209.129000 144.1
[M+HCOO]- 271.129941 167.1
[M+CH3COO]- 285.145591 188.5
[M+Na-2H]- 247.106406 153.0
[M]+ 226.13119142 150.8
[M]- 226.13228858 150.8
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.