CID 262404

5-(3-bromo-benzylidene)-pyrimidine-2,4,6-trione

Structural Information

Molecular Formula
C11H7BrN2O3
SMILES
C1=CC(=CC(=C1)Br)C=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C11H7BrN2O3/c12-7-3-1-2-6(4-7)5-8-9(15)13-11(17)14-10(8)16/h1-5H,(H2,13,14,15,16,17)
InChIKey
VRLYMEBBBXWLQN-UHFFFAOYSA-N
Compound name
5-[(3-bromophenyl)methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

293.964 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.97128 153.5
[M+Na]+ 316.95322 164.7
[M-H]- 292.95672 157.6
[M+NH4]+ 311.99782 168.7
[M+K]+ 332.92716 151.0
[M+H-H2O]+ 276.96126 152.3
[M+HCOO]- 338.96220 168.1
[M+CH3COO]- 352.97785 191.5
[M+Na-2H]- 314.93867 157.6
[M]+ 293.96345 166.6
[M]- 293.96455 166.6
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

patents stripe