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: 3913
Patents: 409.1665 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	410.173776	197.7
[M+Na]+	432.155718	202.9
[M-H]-	408.159224	198.4
[M+NH4]+	427.200323	207.4
[M+K]+	448.129658	196.2
[M+H-H2O]+	392.163760	184.6
[M+HCOO]-	454.164701	207.0
[M+CH3COO]-	468.180351	220.6
[M+Na-2H]-	430.141166	196.5
[M]+	409.16595142	189.2
[M]-	409.16704858	189.2

Literature stripe

literature stripe

Patent stripe

patents stripe