CID 37733

Barbituric acid, 5-benzyl-5-propionyloxy-

Structural Information

Molecular Formula
C14H14N2O5
SMILES
CCC(=O)OC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H14N2O5/c1-2-10(17)21-14(8-9-6-4-3-5-7-9)11(18)15-13(20)16-12(14)19/h3-7H,2,8H2,1H3,(H2,15,16,18,19,20)
InChIKey
VASKAMSZFUWCJZ-UHFFFAOYSA-N
Compound name
(5-benzyl-2,4,6-trioxo-1,3-diazinan-5-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.09027 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.097546 163.9
[M+Na]+ 313.079488 170.7
[M-H]- 289.082994 165.0
[M+NH4]+ 308.124093 176.8
[M+K]+ 329.053428 166.9
[M+H-H2O]+ 273.087530 156.2
[M+HCOO]- 335.088471 179.0
[M+CH3COO]- 349.104121 194.3
[M+Na-2H]- 311.064936 166.4
[M]+ 290.08972142 161.3
[M]- 290.09081858 161.3
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.