CID 40125

1,4-benzodioxan-2-methylamine, n-(2-chloroethyl)-n-ethyl-, hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₈ClNO₂

SMILES

CCN(CCCl)CC1COC2=CC=CC=C2O1

InChI

InChI=1S/C13H18ClNO2/c1-2-15(8-7-14)9-11-10-16-12-5-3-4-6-13(12)17-11/h3-6,11H,2,7-10H2,1H3

InChIKey

BBKJOXYHLYDPEC-UHFFFAOYSA-N

Compound name

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.1026 Da
Monoisotopic Mass: 2.7
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]+	256.109876	158.8
[M+Na]+	278.091818	165.0
[M-H]-	254.095324	164.9
[M+NH4]+	273.136423	175.4
[M+K]+	294.065758	164.1
[M+H-H2O]+	238.099860	152.4
[M+HCOO]-	300.100801	174.5
[M+CH3COO]-	314.116451	198.8
[M+Na-2H]-	276.077266	165.9
[M]+	255.10205142	163.1
[M]-	255.10314858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.