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
5
Annotation Hits

40
References

2128
Patents

255.1026 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10988 154.7
[M+Na]+ 278.09182 163.4
[M-H]- 254.09532 158.4
[M+NH4]+ 273.13642 172.9
[M+K]+ 294.06576 159.5
[M+H-H2O]+ 238.09986 149.6
[M+HCOO]- 300.10080 165.9
[M+CH3COO]- 314.11645 188.2
[M+Na-2H]- 276.07727 160.2
[M]+ 255.10205 153.5
[M]- 255.10315 153.5
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