CID 56313

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

Structural Information

Molecular Formula
C13H11BrN2O3
SMILES
C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H11BrN2O3/c1-2-7-13(8-3-5-9(14)6-4-8)10(17)15-12(19)16-11(13)18/h2-6H,1,7H2,(H2,15,16,17,18,19)
InChIKey
AYVQUWQZFPQYIL-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.9953 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.002576 159.6
[M+Na]+ 344.984518 170.9
[M-H]- 320.988024 163.8
[M+NH4]+ 340.029123 175.7
[M+K]+ 360.958458 157.2
[M+H-H2O]+ 304.992560 159.0
[M+HCOO]- 366.993501 173.7
[M+CH3COO]- 381.009151 197.3
[M+Na-2H]- 342.969966 164.2
[M]+ 321.99475142 174.1
[M]- 321.99584858 174.1
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.