CID 10632059

254102-33-5

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

COC(=O)C[C@@H]1CC2=CC=CC=C2CN1

InChI

InChI=1S/C12H15NO2/c1-15-12(14)7-11-6-9-4-2-3-5-10(9)8-13-11/h2-5,11,13H,6-8H2,1H3/t11-/m0/s1

InChIKey

WDOQQWPONUQKPB-NSHDSACASA-N

Compound name

methyl 2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.11028 Da
Monoisotopic Mass: 1.2
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]+	206.11756	145.3
[M+Na]+	228.09950	151.3
[M-H]-	204.10300	146.4
[M+NH4]+	223.14410	163.2
[M+K]+	244.07344	148.2
[M+H-H2O]+	188.10754	138.5
[M+HCOO]-	250.10848	162.7
[M+CH3COO]-	264.12413	183.0
[M+Na-2H]-	226.08495	150.9
[M]+	205.10973	142.7
[M]-	205.11083	142.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.