CID 11970584

71556-73-5

Structural Information

Molecular Formula

C₁₆H₂₅NO

SMILES

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)OC

InChI

InChI=1S/C16H25NO/c1-4-16(10-5-6-11-17(2)13-16)14-8-7-9-15(12-14)18-3/h7-9,12H,4-6,10-11,13H2,1-3H3

InChIKey

MJHKYIKIHNDTBK-UHFFFAOYSA-N

Compound name

3-ethyl-3-(3-methoxyphenyl)-1-methylazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 247.19362 Da
Monoisotopic Mass: 3.7
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]+	248.200896	156.8
[M+Na]+	270.182838	160.7
[M-H]-	246.186344	162.3
[M+NH4]+	265.227443	173.5
[M+K]+	286.156778	161.8
[M+H-H2O]+	230.190880	149.5
[M+HCOO]-	292.191821	174.5
[M+CH3COO]-	306.207471	196.4
[M+Na-2H]-	268.168286	160.1
[M]+	247.19307142	152.2
[M]-	247.19416858	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe