CID 54686487

84088-82-4

Structural Information

Molecular Formula
C14H13NO4
SMILES
CCOC(=O)C1=C(C2=CC=CC3=C2N(C1=O)CC3)O
InChI
InChI=1S/C14H13NO4/c1-2-19-14(18)10-12(16)9-5-3-4-8-6-7-15(11(8)9)13(10)17/h3-5,16H,2,6-7H2,1H3
InChIKey
UFMJUWOLIFFYKD-UHFFFAOYSA-N
Compound name
ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

259.08447 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.091746 155.3
[M+Na]+ 282.073688 165.2
[M-H]- 258.077194 158.2
[M+NH4]+ 277.118293 174.7
[M+K]+ 298.047628 161.8
[M+H-H2O]+ 242.081730 149.2
[M+HCOO]- 304.082671 174.5
[M+CH3COO]- 318.098321 194.8
[M+Na-2H]- 280.059136 159.7
[M]+ 259.08392142 159.6
[M]- 259.08501858 159.6
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