CID 18409084

Sodium 2-(isoquinolin-1-yl)acetate

Structural Information

Molecular Formula

C₁₁H₉NO₂

SMILES

C1=CC=C2C(=C1)C=CN=C2CC(=O)O

InChI

InChI=1S/C11H9NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7H2,(H,13,14)

InChIKey

CPPDVCCRUHPOSK-UHFFFAOYSA-N

Compound name

2-isoquinolin-1-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 187.06332 Da
Monoisotopic Mass: 1.6
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]+	188.07060	138.1
[M+Na]+	210.05254	152.1
[M+NH4]+	205.09714	146.7
[M+K]+	226.02648	145.5
[M-H]-	186.05604	140.0
[M+Na-2H]-	208.03799	145.4
[M]+	187.06277	140.6
[M]-	187.06387	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe