CID 66994

5-ethyl-5-pentylbarbituric acid

Structural Information

Molecular Formula
C11H18N2O3
SMILES
CCCCCC1(C(=O)NC(=O)NC1=O)CC
InChI
InChI=1S/C11H18N2O3/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16)
InChIKey
XYGXSCVUMIDZRR-UHFFFAOYSA-N
Compound name
5-ethyl-5-pentyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

58
Patents

226.13174 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.139016 151.6
[M+Na]+ 249.120958 158.8
[M-H]- 225.124464 149.4
[M+NH4]+ 244.165563 168.0
[M+K]+ 265.094898 155.1
[M+H-H2O]+ 209.129000 145.8
[M+HCOO]- 271.129941 166.8
[M+CH3COO]- 285.145591 185.5
[M+Na-2H]- 247.106406 154.2
[M]+ 226.13119142 149.1
[M]- 226.13228858 149.1
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