CID 3072748

1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(1-naphthylthio)propyl)piperazine

Structural Information

Molecular Formula
C33H36F2N2OS
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C33H36F2N2OS/c34-28-14-10-26(11-15-28)31(27-12-16-29(35)17-13-27)8-4-18-36-19-21-37(22-20-36)23-30(38)24-39-33-9-3-6-25-5-1-2-7-32(25)33/h1-3,5-7,9-17,30-31,38H,4,8,18-24H2
InChIKey
KCRLWBXSIQLNJB-UHFFFAOYSA-N
Compound name
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

546.25165 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.25893 231.3
[M+Na]+ 569.24087 244.2
[M+NH4]+ 564.28547 237.5
[M+K]+ 585.21481 231.9
[M-H]- 545.24437 236.6
[M+Na-2H]- 567.22632 239.0
[M]+ 546.25110 235.1
[M]- 546.25220 235.1
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

patents stripe