CID 41946

Oxagrelate

Structural Information

Molecular Formula
C14H16N2O4
SMILES
CCOC(=O)C1=C(C2=C(C=C1C)C(=NNC2=O)CO)C
InChI
InChI=1S/C14H16N2O4/c1-4-20-14(19)11-7(2)5-9-10(6-17)15-16-13(18)12(9)8(11)3/h5,17H,4,6H2,1-3H3,(H,16,18)
InChIKey
DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Compound name
ethyl 1-(hydroxymethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

37
References

1710
Patents

276.111 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.118276 161.9
[M+Na]+ 299.100218 172.3
[M-H]- 275.103724 162.1
[M+NH4]+ 294.144823 175.9
[M+K]+ 315.074158 168.1
[M+H-H2O]+ 259.108260 154.7
[M+HCOO]- 321.109201 179.1
[M+CH3COO]- 335.124851 197.4
[M+Na-2H]- 297.085666 165.1
[M]+ 276.11045142 165.3
[M]- 276.11154858 165.3
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