CID 15139

Fluanisone

Structural Information

Molecular Formula

C₂₁H₂₅FN₂O₂

SMILES

COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3

InChIKey

IRYFCWPNDIUQOW-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 147
References: 4538
Patents: 356.19 Da
Monoisotopic Mass: 3.6
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]+	357.197276	187.5
[M+Na]+	379.179218	191.7
[M-H]-	355.182724	191.7
[M+NH4]+	374.223823	196.6
[M+K]+	395.153158	186.2
[M+H-H2O]+	339.187260	175.0
[M+HCOO]-	401.188201	202.1
[M+CH3COO]-	415.203851	215.3
[M+Na-2H]-	377.164666	187.1
[M]+	356.18945142	184.4
[M]-	356.19054858	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe