CID 48821

Barbituric acid, 5-benzyl-5-propyl-

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3/c1-2-8-14(9-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,19)
InChIKey
TWEDFQSMTLQVQZ-UHFFFAOYSA-N
Compound name
5-benzyl-5-propyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1161 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.123376 159.9
[M+Na]+ 283.105318 167.1
[M-H]- 259.108824 161.0
[M+NH4]+ 278.149923 174.4
[M+K]+ 299.079258 162.0
[M+H-H2O]+ 243.113360 152.2
[M+HCOO]- 305.114301 175.5
[M+CH3COO]- 319.129951 190.3
[M+Na-2H]- 281.090766 163.2
[M]+ 260.11555142 155.8
[M]- 260.11664858 155.8
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.