CID 3072720

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

Structural Information

Molecular Formula
C28H32F2N2OS
SMILES
C1CN(CCN1CCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSC4=CC=CC=C4)O
InChI
InChI=1S/C28H32F2N2OS/c29-24-10-6-22(7-11-24)28(23-8-12-25(30)13-9-23)14-15-31-16-18-32(19-17-31)20-26(33)21-34-27-4-2-1-3-5-27/h1-13,26,28,33H,14-21H2
InChIKey
BCBFSELUQRDRIY-UHFFFAOYSA-N
Compound name
1-[4-[3,3-bis(4-fluorophenyl)propyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

482.22034 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.22762 214.8
[M+Na]+ 505.20956 216.7
[M-H]- 481.21306 218.3
[M+NH4]+ 500.25416 218.1
[M+K]+ 521.18350 207.6
[M+H-H2O]+ 465.21760 200.8
[M+HCOO]- 527.21854 219.7
[M+CH3COO]- 541.23419 218.8
[M+Na-2H]- 503.19501 209.6
[M]+ 482.21979 209.8
[M]- 482.22089 209.8
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