CID 2834390

Ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate

Structural Information

Molecular Formula
C20H21NO4
SMILES
CCOC(=O)CCCCCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O
InChI
InChI=1S/C20H21NO4/c1-2-25-17(22)12-4-3-5-13-21-19(23)15-10-6-8-14-9-7-11-16(18(14)15)20(21)24/h6-11H,2-5,12-13H2,1H3
InChIKey
LKTNERYONFVSNC-UHFFFAOYSA-N
Compound name
ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

339.14706 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.154336 180.5
[M+Na]+ 362.136278 187.4
[M-H]- 338.139784 183.0
[M+NH4]+ 357.180883 195.0
[M+K]+ 378.110218 183.0
[M+H-H2O]+ 322.144320 171.8
[M+HCOO]- 384.145261 196.9
[M+CH3COO]- 398.160911 214.8
[M+Na-2H]- 360.121726 183.7
[M]+ 339.14651142 185.5
[M]- 339.14760858 185.5
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.