CID 130588573

{[3-(3-aminopropoxy)propoxy]methyl}benzene

Structural Information

Molecular Formula

C₁₃H₂₁NO₂

SMILES

C1=CC=C(C=C1)COCCCOCCCN

InChI

InChI=1S/C13H21NO2/c14-8-4-9-15-10-5-11-16-12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12,14H2

InChIKey

BDJLVNYVAIYYHC-UHFFFAOYSA-N

Compound name

3-(3-phenylmethoxypropoxy)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 223.15723 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]+	224.164506	152.8
[M+Na]+	246.146448	157.5
[M-H]-	222.149954	154.9
[M+NH4]+	241.191053	170.4
[M+K]+	262.120388	155.2
[M+H-H2O]+	206.154490	145.6
[M+HCOO]-	268.155431	176.9
[M+CH3COO]-	282.171081	191.6
[M+Na-2H]-	244.131896	158.1
[M]+	223.15668142	155.3
[M]-	223.15777858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe