CID 96927

5-furfurylidenebarbituric acid

Structural Information

Molecular Formula
C9H6N2O4
SMILES
C1=COC(=C1)C=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C9H6N2O4/c12-7-6(4-5-2-1-3-15-5)8(13)11-9(14)10-7/h1-4H,(H2,10,11,12,13,14)
InChIKey
XDWMFQLVGXHUJV-UHFFFAOYSA-N
Compound name
5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

25
Patents

206.03276 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.040036 141.6
[M+Na]+ 229.021978 150.1
[M-H]- 205.025484 143.9
[M+NH4]+ 224.066583 156.7
[M+K]+ 244.995918 146.8
[M+H-H2O]+ 189.030020 134.7
[M+HCOO]- 251.030961 159.1
[M+CH3COO]- 265.046611 176.5
[M+Na-2H]- 227.007426 144.4
[M]+ 206.03221142 137.3
[M]- 206.03330858 137.3
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