CID 127151

Reboxetine

Structural Information

Molecular Formula

C₁₉H₂₃NO₃

SMILES

CCOC1=CC=CC=C1O[C@@H]([C@H]2CNCCO2)C3=CC=CC=C3

InChI

InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1

InChIKey

CBQGYUDMJHNJBX-RTBURBONSA-N

Compound name

(2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1084
References: 19989
Patents: 313.1678 Da
Monoisotopic Mass: 3.0
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]+	314.17508	174.8
[M+Na]+	336.15702	177.5
[M-H]-	312.16052	180.9
[M+NH4]+	331.20162	184.7
[M+K]+	352.13096	174.5
[M+H-H2O]+	296.16506	164.6
[M+HCOO]-	358.16600	190.3
[M+CH3COO]-	372.18165	202.3
[M+Na-2H]-	334.14247	178.0
[M]+	313.16725	171.8
[M]-	313.16835	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe