CID 2448

Bromperidol

Structural Information

Molecular Formula

C₂₁H₂₃BrFNO₂

SMILES

C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

InChIKey

RKLNONIVDFXQRX-UHFFFAOYSA-N

Compound name

4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 141
References: 6514
Patents: 419.08963 Da
Monoisotopic Mass: 3.3
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]+	420.09691	194.1
[M+Na]+	442.07885	201.5
[M-H]-	418.08235	201.0
[M+NH4]+	437.12345	207.5
[M+K]+	458.05279	188.4
[M+H-H2O]+	402.08689	190.7
[M+HCOO]-	464.08783	206.6
[M+CH3COO]-	478.10348	217.6
[M+Na-2H]-	440.06430	195.2
[M]+	419.08908	208.2
[M]-	419.09018	208.2

Literature stripe

literature stripe

Patent stripe

patents stripe