CID 451423

113361-37-8

Structural Information

Molecular Formula

C₁₂H₈N₂O₃

SMILES

CCOC1=CC(=O)C2=C(C1=O)C(=NC=C2)C#N

InChI

InChI=1S/C12H8N2O3/c1-2-17-10-5-9(15)7-3-4-14-8(6-13)11(7)12(10)16/h3-5H,2H2,1H3

InChIKey

HNPGBLBMNJERDC-UHFFFAOYSA-N

Compound name

7-ethoxy-5,8-dioxoisoquinoline-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 228.0535 Da
Monoisotopic Mass: 1.0
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]+	229.06078	146.9
[M+Na]+	251.04272	159.3
[M-H]-	227.04622	149.9
[M+NH4]+	246.08732	163.2
[M+K]+	267.01666	154.7
[M+H-H2O]+	211.05076	133.8
[M+HCOO]-	273.05170	165.0
[M+CH3COO]-	287.06735	202.4
[M+Na-2H]-	249.02817	152.5
[M]+	228.05295	144.6
[M]-	228.05405	144.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.