CID 360888

Nsc623595

Structural Information

Molecular Formula
C15H15NO4
SMILES
CCOC(=O)C1=CC2=C3C(=C1)C(=O)CCN3CCC2=O
InChI
InChI=1S/C15H15NO4/c1-2-20-15(19)9-7-10-12(17)3-5-16-6-4-13(18)11(8-9)14(10)16/h7-8H,2-6H2,1H3
InChIKey
HXSFSDMUPOHTTO-UHFFFAOYSA-N
Compound name
ethyl 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.1001 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10738 159.2
[M+Na]+ 296.08932 166.4
[M-H]- 272.09282 161.9
[M+NH4]+ 291.13392 176.4
[M+K]+ 312.06326 163.5
[M+H-H2O]+ 256.09736 151.7
[M+HCOO]- 318.09830 174.5
[M+CH3COO]- 332.11395 200.7
[M+Na-2H]- 294.07477 163.3
[M]+ 273.09955 159.8
[M]- 273.10065 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.