CID 60824

Befloxatone

Structural Information

Molecular Formula
C15H18F3NO5
SMILES
COC[C@H]1CN(C(=O)O1)C2=CC=C(C=C2)OCC[C@H](C(F)(F)F)O
InChI
InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1
InChIKey
IALVDLPLCLFBCF-CHWSQXEVSA-N
Compound name
(5R)-5-(methoxymethyl)-3-[4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-1,3-oxazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

44
References

2463
Patents

349.1137 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.120976 175.7
[M+Na]+ 372.102918 182.1
[M-H]- 348.106424 176.3
[M+NH4]+ 367.147523 187.1
[M+K]+ 388.076858 180.5
[M+H-H2O]+ 332.110960 166.0
[M+HCOO]- 394.111901 189.3
[M+CH3COO]- 408.127551 207.6
[M+Na-2H]- 370.088366 175.5
[M]+ 349.11315142 175.4
[M]- 349.11424858 175.4
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