CID 94020

58335-98-1

Structural Information

Molecular Formula

C₂₁H₁₉N

SMILES

C1C2=CC=CC=C2C3=CC=CC=C3CN1CC4=CC=CC=C4

InChI

InChI=1S/C21H19N/c1-2-8-17(9-3-1)14-22-15-18-10-4-6-12-20(18)21-13-7-5-11-19(21)16-22/h1-13H,14-16H2

InChIKey

JQNQBWAAUPNGJU-UHFFFAOYSA-N

Compound name

6-benzyl-5,7-dihydrobenzo[d][2]benzazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 285.15176 Da
Monoisotopic Mass: 4.5
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]+	286.159036	168.5
[M+Na]+	308.140978	175.0
[M-H]-	284.144484	176.0
[M+NH4]+	303.185583	183.7
[M+K]+	324.114918	171.9
[M+H-H2O]+	268.149020	161.2
[M+HCOO]-	330.149961	186.8
[M+CH3COO]-	344.165611	179.0
[M+Na-2H]-	306.126426	175.7
[M]+	285.15121142	164.2
[M]-	285.15230858	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe