CID 12905642

93551-79-2

Structural Information

Molecular Formula
C27H31ClF3N3O2
SMILES
C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CC(=O)N3CCN(CC3)C/C=C/C4=CC=CC=C4
InChI
InChI=1S/C27H31ClF3N3O2/c28-24-9-8-22(19-23(24)27(29,30)31)26(36)10-13-33(14-11-26)20-25(35)34-17-15-32(16-18-34)12-4-7-21-5-2-1-3-6-21/h1-9,19,36H,10-18,20H2/b7-4+
InChIKey
LDRZXZDJGHSOHO-QPJJXVBHSA-N
Compound name
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2057 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.21298 227.0
[M+Na]+ 544.19492 229.9
[M-H]- 520.19842 227.8
[M+NH4]+ 539.23952 229.6
[M+K]+ 560.16886 220.6
[M+H-H2O]+ 504.20296 211.2
[M+HCOO]- 566.20390 225.5
[M+CH3COO]- 580.21955 237.6
[M+Na-2H]- 542.18037 222.4
[M]+ 521.20515 217.5
[M]- 521.20625 217.5
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.