CID 127559

100332-17-0

Structural Information

Molecular Formula

C₁₉H₂₂FNO₂

SMILES

COC1=CC=C(C=C1)OC[C@@H]2CNCC[C@H]2C3=CC=C(C=C3)F

InChI

InChI=1S/C19H22FNO2/c1-22-17-6-8-18(9-7-17)23-13-15-12-21-11-10-19(15)14-2-4-16(20)5-3-14/h2-9,15,19,21H,10-13H2,1H3/t15-,19-/m0/s1

InChIKey

DENRAWQJOJWLNZ-KXBFYZLASA-N

Compound name

(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 14
Patents: 315.16345 Da
Monoisotopic Mass: 3.7
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]+	316.17073	175.1
[M+Na]+	338.15267	180.0
[M-H]-	314.15617	179.8
[M+NH4]+	333.19727	186.9
[M+K]+	354.12661	174.4
[M+H-H2O]+	298.16071	164.3
[M+HCOO]-	360.16165	191.2
[M+CH3COO]-	374.17730	204.2
[M+Na-2H]-	336.13812	176.6
[M]+	315.16290	170.5
[M]-	315.16400	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe