CID 5497727

Chembl1762118

Structural Information

Molecular Formula
C11H8N2O5
SMILES
C1=CC(=C(C=C1O)O)C=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C11H8N2O5/c14-6-2-1-5(8(15)4-6)3-7-9(16)12-11(18)13-10(7)17/h1-4,14-15H,(H2,12,13,16,17,18)
InChIKey
XGRANFKYXNDTDO-UHFFFAOYSA-N
Compound name
5-[(2,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

248.04332 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05060 153.4
[M+Na]+ 271.03254 161.9
[M-H]- 247.03604 152.7
[M+NH4]+ 266.07714 165.3
[M+K]+ 287.00648 156.1
[M+H-H2O]+ 231.04058 146.3
[M+HCOO]- 293.04152 167.4
[M+CH3COO]- 307.05717 183.2
[M+Na-2H]- 269.01799 154.7
[M]+ 248.04277 147.2
[M]- 248.04387 147.2
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