CID 89646

5-phenylbarbituric acid

Structural Information

Molecular Formula
C10H8N2O3
SMILES
C1=CC=C(C=C1)C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C10H8N2O3/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5,7H,(H2,11,12,13,14,15)
InChIKey
HTEHILLCBQWTLP-UHFFFAOYSA-N
Compound name
5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

276
Patents

204.0535 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.060776 142.8
[M+Na]+ 227.042718 150.8
[M-H]- 203.046224 144.2
[M+NH4]+ 222.087323 157.5
[M+K]+ 243.016658 146.1
[M+H-H2O]+ 187.050760 135.2
[M+HCOO]- 249.051701 159.7
[M+CH3COO]- 263.067351 178.7
[M+Na-2H]- 225.028166 147.0
[M]+ 204.05295142 136.9
[M]- 204.05404858 136.9
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