CID 2727906

71592-43-3

Structural Information

Molecular Formula

C₁₄H₁₉NO₂

SMILES

CN1CCCCC(C1=O)C2=CC(=CC=C2)OC

InChI

InChI=1S/C14H19NO2/c1-15-9-4-3-8-13(14(15)16)11-6-5-7-12(10-11)17-2/h5-7,10,13H,3-4,8-9H2,1-2H3

InChIKey

HPYQDDXKEGCTGC-UHFFFAOYSA-N

Compound name

3-(3-methoxyphenyl)-1-methylazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 25
Patents: 233.14159 Da
Monoisotopic Mass: 2.2
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]+	234.148866	149.8
[M+Na]+	256.130808	154.7
[M-H]-	232.134314	155.8
[M+NH4]+	251.175413	165.3
[M+K]+	272.104748	156.7
[M+H-H2O]+	216.138850	142.8
[M+HCOO]-	278.139791	168.6
[M+CH3COO]-	292.155441	193.4
[M+Na-2H]-	254.116256	152.6
[M]+	233.14104142	145.4
[M]-	233.14213858	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe