CID 22683014

2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

CC(C(=O)O)N1CCC2=CC=CC=C2C1

InChI

InChI=1S/C12H15NO2/c1-9(12(14)15)13-7-6-10-4-2-3-5-11(10)8-13/h2-5,9H,6-8H2,1H3,(H,14,15)

InChIKey

WBBXROBGMOSNAC-UHFFFAOYSA-N

Compound name

2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.11028 Da
Monoisotopic Mass: -0.5
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]+	206.117556	145.1
[M+Na]+	228.099498	150.8
[M-H]-	204.103004	146.3
[M+NH4]+	223.144103	162.8
[M+K]+	244.073438	148.2
[M+H-H2O]+	188.107540	138.5
[M+HCOO]-	250.108481	161.5
[M+CH3COO]-	264.124131	184.6
[M+Na-2H]-	226.084946	149.5
[M]+	205.10973142	142.0
[M]-	205.11082858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe