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
7
Annotation Hits

1084
References

19285
Patents

313.1678 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 176.3
[M+Na]+ 336.15702 189.6
[M+NH4]+ 331.20162 184.0
[M+K]+ 352.13096 182.2
[M-H]- 312.16052 182.8
[M+Na-2H]- 334.14247 184.6
[M]+ 313.16725 180.0
[M]- 313.16835 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe