CID 894607

Mbx2329

Structural Information

Molecular Formula

C₁₆H₂₅NO

SMILES

CCC1=CC=CC=C1OCCN2CCCCCC2

InChI

InChI=1S/C16H25NO/c1-2-15-9-5-6-10-16(15)18-14-13-17-11-7-3-4-8-12-17/h5-6,9-10H,2-4,7-8,11-14H2,1H3

InChIKey

ABHDFUINPUWVJU-UHFFFAOYSA-N

Compound name

1-[2-(2-ethylphenoxy)ethyl]azepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 247.19362 Da
Monoisotopic Mass: 3.9
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]+	248.20090	160.2
[M+Na]+	270.18284	170.4
[M+NH4]+	265.22744	167.9
[M+K]+	286.15678	163.9
[M-H]-	246.18634	163.7
[M+Na-2H]-	268.16829	167.0
[M]+	247.19307	162.6
[M]-	247.19417	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe