CID 56074

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

Structural Information

Molecular Formula
C9H11BrN2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)CC(=C)Br
InChI
InChI=1S/C9H11BrN2O3/c1-3-9(4-5(2)10)6(13)11-8(15)12-7(9)14/h2-4H2,1H3,(H2,11,12,13,14,15)
InChIKey
MMHDZRQFUJUYOR-UHFFFAOYSA-N
Compound name
5-(2-bromoprop-2-enyl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.9953 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.00258 147.0
[M+Na]+ 296.98452 157.9
[M-H]- 272.98802 148.1
[M+NH4]+ 292.02912 165.0
[M+K]+ 312.95846 145.4
[M+H-H2O]+ 256.99256 147.7
[M+HCOO]- 318.99350 160.1
[M+CH3COO]- 333.00915 189.6
[M+Na-2H]- 294.96997 151.0
[M]+ 273.99475 161.4
[M]- 273.99585 161.4
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.