CID 3056688

O-(3-diethylamino-2-hydroxypropoxy)phenyl o-tolyl ether hydrochloride hemihydrate

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

CCN(CC)CC(COC1=CC=CC=C1OC2=CC=CC=C2C)O

InChI

InChI=1S/C20H27NO3/c1-4-21(5-2)14-17(22)15-23-19-12-8-9-13-20(19)24-18-11-7-6-10-16(18)3/h6-13,17,22H,4-5,14-15H2,1-3H3

InChIKey

YXVAULRKPCPUOQ-UHFFFAOYSA-N

Compound name

1-(diethylamino)-3-[2-(2-methylphenoxy)phenoxy]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.1991 Da
Monoisotopic Mass: 3.9
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]+	330.206376	181.6
[M+Na]+	352.188318	185.6
[M-H]-	328.191824	187.5
[M+NH4]+	347.232923	194.9
[M+K]+	368.162258	183.2
[M+H-H2O]+	312.196360	172.6
[M+HCOO]-	374.197301	203.5
[M+CH3COO]-	388.212951	214.9
[M+Na-2H]-	350.173766	182.8
[M]+	329.19855142	185.8
[M]-	329.19964858	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.