CID 58953

101831-96-3

Structural Information

Molecular Formula

C₁₆H₂₂N₂

SMILES

C1CCCN(CCC1)CC2=CNC3=CC=CC=C32

InChI

InChI=1S/C16H22N2/c1-2-6-10-18(11-7-3-1)13-14-12-17-16-9-5-4-8-15(14)16/h4-5,8-9,12,17H,1-3,6-7,10-11,13H2

InChIKey

KCXDIIFZTRAZDV-UHFFFAOYSA-N

Compound name

3-(azocan-1-ylmethyl)-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 242.1783 Da
Monoisotopic Mass: 3.5
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]+	243.185576	158.0
[M+Na]+	265.167518	162.2
[M-H]-	241.171024	159.4
[M+NH4]+	260.212123	165.5
[M+K]+	281.141458	160.7
[M+H-H2O]+	225.175560	153.1
[M+HCOO]-	287.176501	165.5
[M+CH3COO]-	301.192151	162.0
[M+Na-2H]-	263.152966	157.6
[M]+	242.17775142	155.6
[M]-	242.17884858	155.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.