CID 3072746

1-(bis(4-fluorophenyl)methyl)-4-(2-hydroxy-3-(4-methoxyphenyl)thiopropyl)piperazine

Structural Information

Molecular Formula
C27H30F2N2O2S
SMILES
COC1=CC=C(C=C1)SCC(CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C27H30F2N2O2S/c1-33-25-10-12-26(13-11-25)34-19-24(32)18-30-14-16-31(17-15-30)27(20-2-6-22(28)7-3-20)21-4-8-23(29)9-5-21/h2-13,24,27,32H,14-19H2,1H3
InChIKey
IZWVDXDMAPPAIW-UHFFFAOYSA-N
Compound name
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

484.19962 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20690 215.2
[M+Na]+ 507.18884 227.0
[M+NH4]+ 502.23344 220.7
[M+K]+ 523.16278 217.0
[M-H]- 483.19234 219.2
[M+Na-2H]- 505.17429 222.6
[M]+ 484.19907 218.3
[M]- 484.20017 218.3
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