CID 28339

1-cyclohexyl-5-(3-oxobutyl)barbituric acid

Structural Information

Molecular Formula
C14H20N2O4
SMILES
CC(=O)CCC1C(=O)NC(=O)N(C1=O)C2CCCCC2
InChI
InChI=1S/C14H20N2O4/c1-9(17)7-8-11-12(18)15-14(20)16(13(11)19)10-5-3-2-4-6-10/h10-11H,2-8H2,1H3,(H,15,18,20)
InChIKey
OLQWIHDEPVAPJQ-UHFFFAOYSA-N
Compound name
1-cyclohexyl-5-(3-oxobutyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

280.1423 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14958 165.4
[M+Na]+ 303.13152 169.7
[M-H]- 279.13502 166.7
[M+NH4]+ 298.17612 177.5
[M+K]+ 319.10546 166.3
[M+H-H2O]+ 263.13956 157.2
[M+HCOO]- 325.14050 177.4
[M+CH3COO]- 339.15615 198.1
[M+Na-2H]- 301.11697 163.3
[M]+ 280.14175 159.1
[M]- 280.14285 159.1
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

patents stripe