CID 56313

Brn 0544892

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]+ 323.00258 159.6
[M+Na]+ 344.98452 170.9
[M-H]- 320.98802 163.8
[M+NH4]+ 340.02912 175.7
[M+K]+ 360.95846 157.2
[M+H-H2O]+ 304.99256 159.0
[M+HCOO]- 366.99350 173.7
[M+CH3COO]- 381.00915 197.3
[M+Na-2H]- 342.96997 164.2
[M]+ 321.99475 174.1
[M]- 321.99585 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.