CID 338258

5-(4-chloro-benzylidene)-pyrimidine-2,4,6-trione

Structural Information

Molecular Formula
C11H7ClN2O3
SMILES
C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)Cl
InChI
InChI=1S/C11H7ClN2O3/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h1-5H,(H2,13,14,15,16,17)
InChIKey
BGDCXSLVGJREMP-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

250.01453 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02181 151.9
[M+Na]+ 273.00375 161.4
[M-H]- 249.00725 153.4
[M+NH4]+ 268.04835 165.9
[M+K]+ 288.97769 154.4
[M+H-H2O]+ 233.01179 145.1
[M+HCOO]- 295.01273 164.1
[M+CH3COO]- 309.02838 185.4
[M+Na-2H]- 270.98920 154.4
[M]+ 250.01398 148.0
[M]- 250.01508 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe