CID 22337638

2-(isoquinolin-5-yl)propanoic acid

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

CC(C1=CC=CC2=C1C=CN=C2)C(=O)O

InChI

InChI=1S/C12H11NO2/c1-8(12(14)15)10-4-2-3-9-7-13-6-5-11(9)10/h2-8H,1H3,(H,14,15)

InChIKey

PMASUGZCKDDXNJ-UHFFFAOYSA-N

Compound name

2-isoquinolin-5-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 201.07898 Da
Monoisotopic Mass: 2.1
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	142.2
[M+Na]+	224.068198	149.9
[M-H]-	200.071704	144.1
[M+NH4]+	219.112803	160.2
[M+K]+	240.042138	146.9
[M+H-H2O]+	184.076240	135.5
[M+HCOO]-	246.077181	161.5
[M+CH3COO]-	260.092831	183.9
[M+Na-2H]-	222.053646	148.6
[M]+	201.07843142	141.9
[M]-	201.07952858	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe