CID 60829

Manifaxine

Structural Information

Molecular Formula
C12H15F2NO2
SMILES
C[C@@H]1CO[C@]([C@@H](N1)C)(C2=CC(=CC(=C2)F)F)O
InChI
InChI=1S/C12H15F2NO2/c1-7-6-17-12(16,8(2)15-7)9-3-10(13)5-11(14)4-9/h3-5,7-8,15-16H,6H2,1-2H3/t7-,8+,12-/m1/s1
InChIKey
OZGPVYJHWWPEFT-RGNHYFCHSA-N
Compound name
(2S,3S,5R)-2-(3,5-difluorophenyl)-3,5-dimethylmorpholin-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

559
Patents

243.10709 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.11437 152.9
[M+Na]+ 266.09631 161.4
[M-H]- 242.09981 154.0
[M+NH4]+ 261.14091 168.8
[M+K]+ 282.07025 158.2
[M+H-H2O]+ 226.10435 144.8
[M+HCOO]- 288.10529 166.7
[M+CH3COO]- 302.12094 188.4
[M+Na-2H]- 264.08176 156.0
[M]+ 243.10654 147.1
[M]- 243.10764 147.1
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