CID 59215182

Peroxetine-catechol

Structural Information

Molecular Formula
C18H20FNO3
SMILES
C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H20FNO3/c19-14-3-1-12(2-4-14)16-7-8-20-10-13(16)11-23-15-5-6-17(21)18(22)9-15/h1-6,9,13,16,20-22H,7-8,10-11H2/t13-,16-/m0/s1
InChIKey
VJMXXTJAPJRAQL-BBRMVZONSA-N
Compound name
4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

10
Patents

317.14273 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15001 174.1
[M+Na]+ 340.13195 179.4
[M-H]- 316.13545 176.7
[M+NH4]+ 335.17655 184.7
[M+K]+ 356.10589 173.1
[M+H-H2O]+ 300.13999 164.2
[M+HCOO]- 362.14093 187.7
[M+CH3COO]- 376.15658 200.0
[M+Na-2H]- 338.11740 174.7
[M]+ 317.14218 167.5
[M]- 317.14328 167.5
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