CID 3086892

1-butanone, 1-(4-cyclopentylphenyl)-4-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)-, hydrochloride

Structural Information

Molecular Formula
C26H31F3N2O
SMILES
C1CCC(C1)C2=CC=C(C=C2)C(=O)CCCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C26H31F3N2O/c27-26(28,29)23-7-3-8-24(19-23)31-17-15-30(16-18-31)14-4-9-25(32)22-12-10-21(11-13-22)20-5-1-2-6-20/h3,7-8,10-13,19-20H,1-2,4-6,9,14-18H2
InChIKey
OOWVSAFHTKNBJC-UHFFFAOYSA-N
Compound name
1-(4-cyclopentylphenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.23886 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.24614 212.5
[M+Na]+ 467.22808 220.8
[M+NH4]+ 462.27268 216.9
[M+K]+ 483.20202 214.7
[M-H]- 443.23158 213.5
[M+Na-2H]- 465.21353 216.9
[M]+ 444.23831 213.6
[M]- 444.23941 213.6
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

No patent data available for this compound.