CID 25293

Seperol

Structural Information

Molecular Formula
C22H22ClF4NO2
SMILES
C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2
InChIKey
LZFSKNPPWIFMFL-UHFFFAOYSA-N
Compound name
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

532
Patents

443.12753 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13481 201.3
[M+Na]+ 466.11675 208.3
[M-H]- 442.12025 202.3
[M+NH4]+ 461.16135 211.0
[M+K]+ 482.09069 200.1
[M+H-H2O]+ 426.12479 189.0
[M+HCOO]- 488.12573 206.3
[M+CH3COO]- 502.14138 225.2
[M+Na-2H]- 464.10220 199.3
[M]+ 443.12698 195.8
[M]- 443.12808 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe