CID 115105027

2241140-84-9

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

COC(=O)CCC1=CC2=C(CNCC2)C=C1

InChI

InChI=1S/C13H17NO2/c1-16-13(15)5-3-10-2-4-12-9-14-7-6-11(12)8-10/h2,4,8,14H,3,5-7,9H2,1H3

InChIKey

CAVGGFLBRXFNFB-UHFFFAOYSA-N

Compound name

methyl 3-(1,2,3,4-tetrahydroisoquinolin-6-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
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	150.3
[M+Na]+	242.11515	162.0
[M+NH4]+	237.15975	158.4
[M+K]+	258.08909	155.3
[M-H]-	218.11865	151.6
[M+Na-2H]-	240.10060	155.1
[M]+	219.12538	152.2
[M]-	219.12648	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe