CID 3072744

143760-06-9

Structural Information

Molecular Formula
C26H28F2N2OS
SMILES
C1CN(CCN1CC(CSC2=CC=CC=C2)O)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C26H28F2N2OS/c27-22-10-6-20(7-11-22)26(21-8-12-23(28)13-9-21)30-16-14-29(15-17-30)18-24(31)19-32-25-4-2-1-3-5-25/h1-13,24,26,31H,14-19H2
InChIKey
KRIULHRZNHXGAI-UHFFFAOYSA-N
Compound name
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

454.18903 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.19631 206.7
[M+Na]+ 477.17825 209.5
[M-H]- 453.18175 210.6
[M+NH4]+ 472.22285 211.2
[M+K]+ 493.15219 200.8
[M+H-H2O]+ 437.18629 193.1
[M+HCOO]- 499.18723 212.3
[M+CH3COO]- 513.20288 211.5
[M+Na-2H]- 475.16370 202.5
[M]+ 454.18848 201.1
[M]- 454.18958 201.1
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