CID 41722

1-benzoxepin-5(2h)-one, 3,4-dihydro-7,8-dimethyl-4-piperidino-, hydrochloride

Structural Information

Molecular Formula

C₁₇H₂₃NO₂

SMILES

CC1=CC2=C(C=C1C)OCCC(C2=O)N3CCCCC3

InChI

InChI=1S/C17H23NO2/c1-12-10-14-16(11-13(12)2)20-9-6-15(17(14)19)18-7-4-3-5-8-18/h10-11,15H,3-9H2,1-2H3

InChIKey

BDAUOMNSOAFKNK-UHFFFAOYSA-N

Compound name

7,8-dimethyl-4-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.17288 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]+	274.180156	162.4
[M+Na]+	296.162098	166.8
[M-H]-	272.165604	169.3
[M+NH4]+	291.206703	176.2
[M+K]+	312.136038	168.0
[M+H-H2O]+	256.170140	155.1
[M+HCOO]-	318.171081	176.4
[M+CH3COO]-	332.186731	172.5
[M+Na-2H]-	294.147546	164.6
[M]+	273.17233142	156.0
[M]-	273.17342858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.