CID 6469

Ethoheptazine

Structural Information

Molecular Formula

C₁₆H₂₃NO₂

SMILES

CCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2

InChI

InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3

InChIKey

WGJHHMKQBWSQIY-UHFFFAOYSA-N

Compound name

ethyl 1-methyl-4-phenylazepane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 14
References: 7682
Patents: 261.17288 Da
Monoisotopic Mass: 2.8
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]+	262.18016	160.2
[M+Na]+	284.16210	169.9
[M+NH4]+	279.20670	168.5
[M+K]+	300.13604	163.1
[M-H]-	260.16560	162.9
[M+Na-2H]-	282.14755	167.8
[M]+	261.17233	162.4
[M]-	261.17343	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe