CID 94942

2-thymoloxytriethylamine

Structural Information

Molecular Formula

C₁₆H₂₇NO

SMILES

CCN(CC)CCOC1=C(C=CC(=C1)C)C(C)C

InChI

InChI=1S/C16H27NO/c1-6-17(7-2)10-11-18-16-12-14(5)8-9-15(16)13(3)4/h8-9,12-13H,6-7,10-11H2,1-5H3

InChIKey

NWMFJTRBFZCTSP-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 249.20926 Da
Monoisotopic Mass: 4.5
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]+	250.216536	163.2
[M+Na]+	272.198478	168.5
[M-H]-	248.201984	167.7
[M+NH4]+	267.243083	181.4
[M+K]+	288.172418	167.3
[M+H-H2O]+	232.206520	156.1
[M+HCOO]-	294.207461	186.2
[M+CH3COO]-	308.223111	206.0
[M+Na-2H]-	270.183926	164.5
[M]+	249.20871142	167.8
[M]-	249.20980858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe