CID 40952

N-butylisopropylbarbituric acid

Structural Information

Molecular Formula
C11H18N2O3
SMILES
CCCCC1(C(=O)NC(=O)NC1=O)C(C)C
InChI
InChI=1S/C11H18N2O3/c1-4-5-6-11(7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKey
TZEHVHWISALEFS-UHFFFAOYSA-N
Compound name
5-butyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

226.13174 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.13902 151.4
[M+Na]+ 249.12096 158.3
[M-H]- 225.12446 149.3
[M+NH4]+ 244.16556 167.8
[M+K]+ 265.09490 155.2
[M+H-H2O]+ 209.12900 145.9
[M+HCOO]- 271.12994 165.6
[M+CH3COO]- 285.14559 186.4
[M+Na-2H]- 247.10641 152.8
[M]+ 226.13119 148.3
[M]- 226.13229 148.3
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

No patent data available for this compound.