CID 3045212

3,4,6,11,12,12a-hexahydro-alpha-phenylpyrazino(1,2-b)(2)benzazepine-2-(1h)-ethanol 2hcl

Structural Information

Molecular Formula

C₂₁H₂₆N₂O

SMILES

C1CC2=CC=CC=C2CN3C1CN(CC3)CC(C4=CC=CC=C4)O

InChI

InChI=1S/C21H26N2O/c24-21(18-7-2-1-3-8-18)16-22-12-13-23-14-19-9-5-4-6-17(19)10-11-20(23)15-22/h1-9,20-21,24H,10-16H2

InChIKey

BVJSLEKMLGHBEX-UHFFFAOYSA-N

Compound name

2-(2,4,4a,5,6,11-hexahydro-1H-pyrazino[1,2-b][2]benzazepin-3-yl)-1-phenylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 322.2045 Da
Monoisotopic Mass: 2.9
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]+	323.211776	177.6
[M+Na]+	345.193718	180.3
[M-H]-	321.197224	181.4
[M+NH4]+	340.238323	189.0
[M+K]+	361.167658	178.0
[M+H-H2O]+	305.201760	168.5
[M+HCOO]-	367.202701	188.3
[M+CH3COO]-	381.218351	184.9
[M+Na-2H]-	343.179166	180.6
[M]+	322.20395142	168.8
[M]-	322.20504858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.