CID 59657

9-azabicyclo(3.3.1)nonan-3-ol, 9-(3-(p-fluorophenylthio)propyl)-3-phenyl-, hydrochloride

Structural Information

Molecular Formula
C23H28FNOS
SMILES
C1CC2CC(CC(C1)N2CCCSC3=CC=C(C=C3)F)OC4=CC=CC=C4
InChI
InChI=1S/C23H28FNOS/c24-18-10-12-23(13-11-18)27-15-5-14-25-19-6-4-7-20(25)17-22(16-19)26-21-8-2-1-3-9-21/h1-3,8-13,19-20,22H,4-7,14-17H2
InChIKey
JXBXIDBNKDBUSU-UHFFFAOYSA-N
Compound name
9-[3-(4-fluorophenyl)sulfanylpropyl]-3-phenoxy-9-azabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.18756 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.19484 190.5
[M+Na]+ 408.17678 194.1
[M-H]- 384.18028 194.6
[M+NH4]+ 403.22138 202.2
[M+K]+ 424.15072 187.1
[M+H-H2O]+ 368.18482 179.5
[M+HCOO]- 430.18576 198.6
[M+CH3COO]- 444.20141 197.6
[M+Na-2H]- 406.16223 190.4
[M]+ 385.18701 187.9
[M]- 385.18811 187.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.