CID 204767

Tg-17

Structural Information

Molecular Formula

C₁₉H₂₉NO₂

SMILES

CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCCC2

InChI

InChI=1S/C19H29NO2/c1-2-3-16-22-18-10-8-17(9-11-18)19(21)12-15-20-13-6-4-5-7-14-20/h8-11H,2-7,12-16H2,1H3

InChIKey

FEMKAXDOHJXFEF-UHFFFAOYSA-N

Compound name

3-(azepan-1-yl)-1-(4-butoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 303.21982 Da
Monoisotopic Mass: 4.0
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]+	304.227096	172.0
[M+Na]+	326.209038	172.8
[M-H]-	302.212544	176.3
[M+NH4]+	321.253643	184.1
[M+K]+	342.182978	173.9
[M+H-H2O]+	286.217080	163.7
[M+HCOO]-	348.218021	188.2
[M+CH3COO]-	362.233671	206.1
[M+Na-2H]-	324.194486	172.4
[M]+	303.21927142	167.9
[M]-	303.22036858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe