CID 12209273

2,3,4,5-tetrahydro-1h-3-benzazepin-1-one hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

C1CNCC(=O)C2=CC=CC=C21

InChI

InChI=1S/C10H11NO/c12-10-7-11-6-5-8-3-1-2-4-9(8)10/h1-4,11H,5-7H2

InChIKey

JZPDDOYOZALHFK-UHFFFAOYSA-N

Compound name

1,2,3,4-tetrahydro-3-benzazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 161.08406 Da
Monoisotopic Mass: 1.3
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]+	162.091336	129.5
[M+Na]+	184.073278	135.3
[M-H]-	160.076784	132.3
[M+NH4]+	179.117883	148.1
[M+K]+	200.047218	135.9
[M+H-H2O]+	144.081320	124.3
[M+HCOO]-	206.082261	148.0
[M+CH3COO]-	220.097911	141.7
[M+Na-2H]-	182.058726	137.1
[M]+	161.08351142	122.7
[M]-	161.08460858	122.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe