CID 33630

Penfluridol

Structural Information

Molecular Formula
C28H27ClF5NO
SMILES
C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
InChIKey
MDLAAYDRRZXJIF-UHFFFAOYSA-N
Compound name
1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

218
References

4076
Patents

523.1701 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.17738 225.2
[M+Na]+ 546.15932 231.6
[M-H]- 522.16282 227.3
[M+NH4]+ 541.20392 231.1
[M+K]+ 562.13326 221.2
[M+H-H2O]+ 506.16736 209.4
[M+HCOO]- 568.16830 227.7
[M+CH3COO]- 582.18395 241.0
[M+Na-2H]- 544.14477 220.5
[M]+ 523.16955 217.9
[M]- 523.17065 217.9
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