CID 11435602

Ethyl isoquinolin-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

CCOC(=O)C1=CC2=CC=CC=C2C=N1

InChI

InChI=1S/C12H11NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-8H,2H2,1H3

InChIKey

IFSCYCNNAIADLI-UHFFFAOYSA-N

Compound name

ethyl isoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 152
Patents: 201.07898 Da
Monoisotopic Mass: 2.7
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]+	202.086256	141.9
[M+Na]+	224.068198	150.4
[M-H]-	200.071704	145.2
[M+NH4]+	219.112803	160.8
[M+K]+	240.042138	147.8
[M+H-H2O]+	184.076240	134.8
[M+HCOO]-	246.077181	163.7
[M+CH3COO]-	260.092831	184.9
[M+Na-2H]-	222.053646	149.9
[M]+	201.07843142	144.0
[M]-	201.07952858	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe