CID 433960

Sedacrine

Structural Information

Molecular Formula

C₁₇H₂₃NO₂

SMILES

CC(=O)CC1C=CCC(N1C)CC(C2=CC=CC=C2)O

InChI

InChI=1S/C17H23NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,15-17,20H,10-12H2,1-2H3

InChIKey

XPKBUMWSRMMYSD-UHFFFAOYSA-N

Compound name

1-[2-(2-hydroxy-2-phenylethyl)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 273.17288 Da
Monoisotopic Mass: 1.9
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]+	274.180156	166.3
[M+Na]+	296.162098	170.6
[M-H]-	272.165604	169.4
[M+NH4]+	291.206703	180.2
[M+K]+	312.136038	166.9
[M+H-H2O]+	256.170140	158.1
[M+HCOO]-	318.171081	182.6
[M+CH3COO]-	332.186731	199.0
[M+Na-2H]-	294.147546	166.6
[M]+	273.17233142	163.9
[M]-	273.17342858	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe