CID 3074309

Ethanone, 1-(4-fluorophenyl)-2-(((octahydro-2h-quinolizin-1-yl)methyl)thio)-, (1r-trans)-

Structural Information

Molecular Formula
C18H24FNOS
SMILES
C1CCN2CCC[C@H]([C@H]2C1)CSCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H24FNOS/c19-16-8-6-14(7-9-16)18(21)13-22-12-15-4-3-11-20-10-2-1-5-17(15)20/h6-9,15,17H,1-5,10-13H2/t15-,17+/m0/s1
InChIKey
OPEUOGKAOOEHKE-DOTOQJQBSA-N
Compound name
2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-(4-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.15625 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16353 174.0
[M+Na]+ 344.14547 177.1
[M-H]- 320.14897 176.5
[M+NH4]+ 339.19007 187.8
[M+K]+ 360.11941 171.7
[M+H-H2O]+ 304.15351 164.5
[M+HCOO]- 366.15445 181.6
[M+CH3COO]- 380.17010 181.9
[M+Na-2H]- 342.13092 172.5
[M]+ 321.15570 168.7
[M]- 321.15680 168.7
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.