CID 510457

Ly353350

Structural Information

Molecular Formula
C17H19NO5
SMILES
CCOC(=O)CCCN1C(=O)C(C2=CC=CC=C2C1=O)C(=O)C
InChI
InChI=1S/C17H19NO5/c1-3-23-14(20)9-6-10-18-16(21)13-8-5-4-7-12(13)15(11(2)19)17(18)22/h4-5,7-8,15H,3,6,9-10H2,1-2H3
InChIKey
JZGMMVDFDDVZTN-UHFFFAOYSA-N
Compound name
ethyl 4-(4-acetyl-1,3-dioxo-4H-isoquinolin-2-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.1263 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13358 170.4
[M+Na]+ 340.11552 177.6
[M-H]- 316.11902 173.2
[M+NH4]+ 335.16012 184.7
[M+K]+ 356.08946 174.9
[M+H-H2O]+ 300.12356 162.9
[M+HCOO]- 362.12450 187.7
[M+CH3COO]- 376.14015 209.2
[M+Na-2H]- 338.10097 171.0
[M]+ 317.12575 174.3
[M]- 317.12685 174.3
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

No patent data available for this compound.