CID 198555

N-demethyltramadol

Structural Information

Molecular Formula

C₁₅H₂₃NO₂

SMILES

CNCC1CCCCC1(C2=CC(=CC=C2)OC)O

InChI

InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3

InChIKey

VUMQHLSPUAFKKK-UHFFFAOYSA-N

Compound name

1-(3-methoxyphenyl)-2-(methylaminomethyl)cyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 30
References: 82
Patents: 249.17288 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]+	250.180156	158.9
[M+Na]+	272.162098	163.5
[M-H]-	248.165604	163.6
[M+NH4]+	267.206703	177.0
[M+K]+	288.136038	160.4
[M+H-H2O]+	232.170140	152.1
[M+HCOO]-	294.171081	178.6
[M+CH3COO]-	308.186731	194.3
[M+Na-2H]-	270.147546	163.1
[M]+	249.17233142	155.5
[M]-	249.17342858	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe