CID 727420

5-cinnamylidenebarbituric acid

Structural Information

Molecular Formula
C13H10N2O3
SMILES
C1=CC=C(C=C1)/C=C/C=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C13H10N2O3/c16-11-10(12(17)15-13(18)14-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H2,14,15,16,17,18)/b7-4+
InChIKey
CRQHPZFBGAKYRX-QPJJXVBHSA-N
Compound name
5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

12
Patents

242.06914 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07642 154.3
[M+Na]+ 265.05836 161.7
[M-H]- 241.06186 155.3
[M+NH4]+ 260.10296 167.4
[M+K]+ 281.03230 155.1
[M+H-H2O]+ 225.06640 146.3
[M+HCOO]- 287.06734 170.6
[M+CH3COO]- 301.08299 184.9
[M+Na-2H]- 263.04381 156.9
[M]+ 242.06859 147.9
[M]- 242.06969 147.9
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