CID 3066415

110345-35-2

Structural Information

Molecular Formula

C₂₂H₂₆FNO₂

SMILES

COC1=C(C=C(C=C1)C(=O)C(CN2CCCCCC2)C3=CC=CC=C3)F

InChI

InChI=1S/C22H26FNO2/c1-26-21-12-11-18(15-20(21)23)22(25)19(17-9-5-4-6-10-17)16-24-13-7-2-3-8-14-24/h4-6,9-12,15,19H,2-3,7-8,13-14,16H2,1H3

InChIKey

LLROEBIJFCMHHV-UHFFFAOYSA-N

Compound name

3-(azepan-1-yl)-1-(3-fluoro-4-methoxyphenyl)-2-phenylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 355.19476 Da
Monoisotopic Mass: 4.5
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]+	356.202036	182.6
[M+Na]+	378.183978	184.2
[M-H]-	354.187484	189.0
[M+NH4]+	373.228583	192.3
[M+K]+	394.157918	184.5
[M+H-H2O]+	338.192020	172.8
[M+HCOO]-	400.192961	197.1
[M+CH3COO]-	414.208611	215.1
[M+Na-2H]-	376.169426	181.4
[M]+	355.19421142	175.8
[M]-	355.19530858	175.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.