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]+ 318.133576 170.4
[M+Na]+ 340.115518 177.6
[M-H]- 316.119024 173.2
[M+NH4]+ 335.160123 184.7
[M+K]+ 356.089458 174.9
[M+H-H2O]+ 300.123560 162.9
[M+HCOO]- 362.124501 187.7
[M+CH3COO]- 376.140151 209.2
[M+Na-2H]- 338.100966 171.0
[M]+ 317.12575142 174.3
[M]- 317.12684858 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.