CID 82577866

3-(isoquinolin-6-yl)propanoic acid

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

C1=CC2=C(C=CN=C2)C=C1CCC(=O)O

InChI

InChI=1S/C12H11NO2/c14-12(15)4-2-9-1-3-11-8-13-6-5-10(11)7-9/h1,3,5-8H,2,4H2,(H,14,15)

InChIKey

MKMXVIBKDXYBEG-UHFFFAOYSA-N

Compound name

3-isoquinolin-6-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 201.07898 Da
Monoisotopic Mass: 1.9
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	142.1
[M+Na]+	224.068198	150.1
[M-H]-	200.071704	143.9
[M+NH4]+	219.112803	160.2
[M+K]+	240.042138	146.6
[M+H-H2O]+	184.076240	135.3
[M+HCOO]-	246.077181	162.4
[M+CH3COO]-	260.092831	183.0
[M+Na-2H]-	222.053646	149.7
[M]+	201.07843142	142.4
[M]-	201.07952858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe