CID 56028

Barbituric acid, 5-(2-bromoallyl)-5-methyl-

Structural Information

Molecular Formula
C8H9BrN2O3
SMILES
CC1(C(=O)NC(=O)NC1=O)CC(=C)Br
InChI
InChI=1S/C8H9BrN2O3/c1-4(9)3-8(2)5(12)10-7(14)11-6(8)13/h1,3H2,2H3,(H2,10,11,12,13,14)
InChIKey
ZWUXEQTWYAKGIA-UHFFFAOYSA-N
Compound name
5-(2-bromoprop-2-enyl)-5-methyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.97964 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.986916 142.7
[M+Na]+ 282.968858 153.9
[M-H]- 258.972364 143.9
[M+NH4]+ 278.013463 161.2
[M+K]+ 298.942798 141.7
[M+H-H2O]+ 242.976900 143.5
[M+HCOO]- 304.977841 156.1
[M+CH3COO]- 318.993491 186.8
[M+Na-2H]- 280.954306 147.1
[M]+ 259.97909142 156.7
[M]- 259.98018858 156.7
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.