CID 56271

Barbituric acid, 5-(p-bromophenyl)-5-ethyl-

Structural Information

Molecular Formula
C12H11BrN2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H11BrN2O3/c1-2-12(7-3-5-8(13)6-4-7)9(16)14-11(18)15-10(12)17/h3-6H,2H2,1H3,(H2,14,15,16,17,18)
InChIKey
SGLCADNTJHVTRA-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.9953 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.002576 156.8
[M+Na]+ 332.984518 168.2
[M-H]- 308.988024 161.1
[M+NH4]+ 328.029123 173.4
[M+K]+ 348.958458 155.3
[M+H-H2O]+ 292.992560 156.3
[M+HCOO]- 354.993501 171.0
[M+CH3COO]- 369.009151 195.2
[M+Na-2H]- 330.969966 161.8
[M]+ 309.99475142 171.6
[M]- 309.99584858 171.6
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.