CID 510452

Ly343813

Structural Information

Molecular Formula

C₁₅H₁₇NO₄

SMILES

CCOC(=O)CCCN1C(=O)CC2=CC=CC=C2C1=O

InChI

InChI=1S/C15H17NO4/c1-2-20-14(18)8-5-9-16-13(17)10-11-6-3-4-7-12(11)15(16)19/h3-4,6-7H,2,5,8-10H2,1H3

InChIKey

KBXIASACDWXTMW-UHFFFAOYSA-N

Compound name

ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 275.11575 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	276.12303	161.1
[M+Na]+	298.10497	168.3
[M-H]-	274.10847	163.7
[M+NH4]+	293.14957	177.0
[M+K]+	314.07891	165.5
[M+H-H2O]+	258.11301	153.5
[M+HCOO]-	320.11395	179.6
[M+CH3COO]-	334.12960	199.6
[M+Na-2H]-	296.09042	164.3
[M]+	275.11520	163.6
[M]-	275.11630	163.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.