CID 36190

Guaiactamine

Structural Information

Molecular Formula

C₁₃H₂₁NO₂

SMILES

CCN(CC)CCOC1=CC=CC=C1OC

InChI

InChI=1S/C13H21NO2/c1-4-14(5-2)10-11-16-13-9-7-6-8-12(13)15-3/h6-9H,4-5,10-11H2,1-3H3

InChIKey

OTEAKJIIJRDXBV-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-(2-methoxyphenoxy)ethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 456
Patents: 223.15723 Da
Monoisotopic Mass: 2.4
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]+	224.164506	152.7
[M+Na]+	246.146448	158.5
[M-H]-	222.149954	157.3
[M+NH4]+	241.191053	171.6
[M+K]+	262.120388	158.1
[M+H-H2O]+	206.154490	145.6
[M+HCOO]-	268.155431	177.9
[M+CH3COO]-	282.171081	196.9
[M+Na-2H]-	244.131896	157.5
[M]+	223.15668142	157.9
[M]-	223.15777858	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe