CID 215687

36067-92-2

Structural Information

Molecular Formula

C₂₂H₂₈N₂

SMILES

C1CCN2CCCN(CC2C1)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C22H28N2/c1-3-10-19(11-4-1)22(20-12-5-2-6-13-20)24-17-9-16-23-15-8-7-14-21(23)18-24/h1-6,10-13,21-22H,7-9,14-18H2

InChIKey

KBXBTXJWWODWFS-UHFFFAOYSA-N

Compound name

2-benzhydryl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 320.22525 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]+	321.232526	179.5
[M+Na]+	343.214468	180.2
[M-H]-	319.217974	185.6
[M+NH4]+	338.259073	189.8
[M+K]+	359.188408	177.8
[M+H-H2O]+	303.222510	168.9
[M+HCOO]-	365.223451	191.1
[M+CH3COO]-	379.239101	186.4
[M+Na-2H]-	341.199916	181.1
[M]+	320.22470142	168.2
[M]-	320.22579858	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe