CID 48453

1,3-dimethyl-5-isopentylbarbituric acid

Structural Information

Molecular Formula
C11H18N2O3
SMILES
CC(C)CCC1C(=O)N(C(=O)N(C1=O)C)C
InChI
InChI=1S/C11H18N2O3/c1-7(2)5-6-8-9(14)12(3)11(16)13(4)10(8)15/h7-8H,5-6H2,1-4H3
InChIKey
UXTWCUZROXOWIR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.13174 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.139016 149.5
[M+Na]+ 249.120958 158.2
[M-H]- 225.124464 150.6
[M+NH4]+ 244.165563 165.9
[M+K]+ 265.094898 156.5
[M+H-H2O]+ 209.129000 143.0
[M+HCOO]- 271.129941 166.6
[M+CH3COO]- 285.145591 194.4
[M+Na-2H]- 247.106406 149.3
[M]+ 226.13119142 150.5
[M]- 226.13228858 150.5
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.