CID 3142998

Ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate

Structural Information

Molecular Formula
C18H17NO4
SMILES
CCOC(=O)CCCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O
InChI
InChI=1S/C18H17NO4/c1-2-23-15(20)10-5-11-19-17(21)13-8-3-6-12-7-4-9-14(16(12)13)18(19)22/h3-4,6-9H,2,5,10-11H2,1H3
InChIKey
GPSQYFSWXQQJIQ-UHFFFAOYSA-N
Compound name
ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.11575 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.123026 171.2
[M+Na]+ 334.104968 179.0
[M-H]- 310.108474 174.1
[M+NH4]+ 329.149573 186.8
[M+K]+ 350.078908 175.1
[M+H-H2O]+ 294.113010 162.9
[M+HCOO]- 356.113951 188.3
[M+CH3COO]- 370.129601 208.9
[M+Na-2H]- 332.090416 175.5
[M]+ 311.11520142 175.6
[M]- 311.11629858 175.6
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

No patent data available for this compound.