CID 85805953

393541-28-1

Structural Information

Molecular Formula

C₂₁H₂₁NO

SMILES

C1=CC=C(C=C1)COC2=CC=CC=C2CCCC3=CC=CC=N3

InChI

InChI=1S/C21H21NO/c1-2-9-18(10-3-1)17-23-21-15-5-4-11-19(21)12-8-14-20-13-6-7-16-22-20/h1-7,9-11,13,15-16H,8,12,14,17H2

InChIKey

NPCCFIFMOKCSRI-UHFFFAOYSA-N

Compound name

2-[3-(2-phenylmethoxyphenyl)propyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.16232 Da
Monoisotopic Mass: 4.9
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]+	304.169596	173.8
[M+Na]+	326.151538	179.4
[M-H]-	302.155044	181.0
[M+NH4]+	321.196143	186.4
[M+K]+	342.125478	173.4
[M+H-H2O]+	286.159580	163.1
[M+HCOO]-	348.160521	195.7
[M+CH3COO]-	362.176171	184.2
[M+Na-2H]-	324.136986	179.7
[M]+	303.16177142	174.5
[M]-	303.16286858	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.