CID 50852401

2241140-76-9

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

CCOC(=O)CC1CC2=CC=CC=C2CN1

InChI

InChI=1S/C13H17NO2/c1-2-16-13(15)8-12-7-10-5-3-4-6-11(10)9-14-12/h3-6,12,14H,2,7-9H2,1H3

InChIKey

PNHBATMHVIVBCW-UHFFFAOYSA-N

Compound name

ethyl 2-(1,2,3,4-tetrahydroisoquinolin-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 219.12593 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]+	220.13321	150.0
[M+Na]+	242.11515	155.5
[M-H]-	218.11865	150.8
[M+NH4]+	237.15975	167.3
[M+K]+	258.08909	152.2
[M+H-H2O]+	202.12319	142.9
[M+HCOO]-	264.12413	167.0
[M+CH3COO]-	278.13978	186.1
[M+Na-2H]-	240.10060	154.9
[M]+	219.12538	147.7
[M]-	219.12648	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe