CID 36488

Beta-alanine, n-(2,3-dihydrophenalen-2-yl)-n-methyl-, methyl ester, hydrochloride

Structural Information

Molecular Formula

C₁₈H₂₁NO₂

SMILES

CN(CCC(=O)OC)C1CC2=CC=CC3=C2C(=CC=C3)C1

InChI

InChI=1S/C18H21NO2/c1-19(10-9-17(20)21-2)16-11-14-7-3-5-13-6-4-8-15(12-16)18(13)14/h3-8,16H,9-12H2,1-2H3

InChIKey

ITWVAVBRVMSEIU-UHFFFAOYSA-N

Compound name

methyl 3-[2,3-dihydro-1H-phenalen-2-yl(methyl)amino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.15723 Da
Monoisotopic Mass: 3.4
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]+	284.164506	166.7
[M+Na]+	306.146448	171.7
[M-H]-	282.149954	171.7
[M+NH4]+	301.191053	184.9
[M+K]+	322.120388	169.0
[M+H-H2O]+	266.154490	158.8
[M+HCOO]-	328.155431	186.0
[M+CH3COO]-	342.171081	209.3
[M+Na-2H]-	304.131896	171.8
[M]+	283.15668142	168.8
[M]-	283.15777858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.