CID 9795056

Radafaxine

Structural Information

Molecular Formula

C₁₃H₁₈ClNO₂

SMILES

C[C@H]1[C@@](OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O

InChI

InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1

InChIKey

RCOBKSKAZMVBHT-TVQRCGJNSA-N

Compound name

(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 38
References: 2065
Patents: 255.1026 Da
Monoisotopic Mass: 1.9
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]+	256.10988	155.0
[M+Na]+	278.09182	168.7
[M+NH4]+	273.13642	166.0
[M+K]+	294.06576	158.5
[M-H]-	254.09532	159.2
[M+Na-2H]-	276.07727	163.9
[M]+	255.10205	158.8
[M]-	255.10315	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe