CID 5567

Trifluperidol

Structural Information

Molecular Formula
C22H23F4NO2
SMILES
C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
InChIKey
GPMXUUPHFNMNDH-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

220
References

3700
Patents

409.1665 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.17378 197.7
[M+Na]+ 432.15572 202.9
[M-H]- 408.15922 198.4
[M+NH4]+ 427.20032 207.4
[M+K]+ 448.12966 196.2
[M+H-H2O]+ 392.16376 184.6
[M+HCOO]- 454.16470 207.0
[M+CH3COO]- 468.18035 220.6
[M+Na-2H]- 430.14117 196.5
[M]+ 409.16595 189.2
[M]- 409.16705 189.2
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