CID 2250488

5-(anilinomethylene)barbituric acid

Structural Information

Molecular Formula
C11H9N3O3
SMILES
C1=CC=C(C=C1)N=CC2=C(NC(=O)NC2=O)O
InChI
InChI=1S/C11H9N3O3/c15-9-8(10(16)14-11(17)13-9)6-12-7-4-2-1-3-5-7/h1-6H,(H3,13,14,15,16,17)
InChIKey
RGZQAPKBXANFKH-UHFFFAOYSA-N
Compound name
6-hydroxy-5-(phenyliminomethyl)-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

231.06439 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.071666 147.9
[M+Na]+ 254.053608 157.6
[M-H]- 230.057114 150.2
[M+NH4]+ 249.098213 161.5
[M+K]+ 270.027548 151.9
[M+H-H2O]+ 214.061650 139.7
[M+HCOO]- 276.062591 169.8
[M+CH3COO]- 290.078241 185.4
[M+Na-2H]- 252.039056 154.9
[M]+ 231.06384142 145.7
[M]- 231.06493858 145.7
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

No patent data available for this compound.