CID 12018708

2-(isoquinolin-5-yl)acetic acid hydrochloride

Structural Information

Molecular Formula

C₁₁H₉NO₂

SMILES

C1=CC2=C(C=CN=C2)C(=C1)CC(=O)O

InChI

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

InChIKey

RECVWFAKSIWSKR-UHFFFAOYSA-N

Compound name

2-isoquinolin-5-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
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	137.4
[M+Na]+	210.05254	145.9
[M-H]-	186.05604	139.4
[M+NH4]+	205.09714	156.1
[M+K]+	226.02648	142.6
[M+H-H2O]+	170.06058	130.8
[M+HCOO]-	232.06152	158.1
[M+CH3COO]-	246.07717	180.0
[M+Na-2H]-	208.03799	145.6
[M]+	187.06277	137.4
[M]-	187.06387	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe