CID 3072760

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

Structural Information

Molecular Formula
C29H33F2N3O3S
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSC4=CC=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C29H33F2N3O3S/c30-24-7-3-22(4-8-24)29(23-5-9-25(31)10-6-23)2-1-15-32-16-18-33(19-17-32)20-27(35)21-38-28-13-11-26(12-14-28)34(36)37/h3-14,27,29,35H,1-2,15-21H2
InChIKey
KTKHVQLANZPVRD-UHFFFAOYSA-N
Compound name
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-nitrophenyl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

541.22107 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.22835 219.0
[M+Na]+ 564.21029 230.1
[M+NH4]+ 559.25489 223.5
[M+K]+ 580.18423 223.1
[M-H]- 540.21379 223.7
[M+Na-2H]- 562.19574 225.9
[M]+ 541.22052 222.0
[M]- 541.22162 222.0
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