CID 77271

3688-96-8

Structural Information

Molecular Formula

C₂₃H₃₁N₃O

SMILES

C1CC2=CC=CC=C2N(C3=CC=CC=C31)CCCN4CCN(CC4)CCO

InChI

InChI=1S/C23H31N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-9,27H,5,10-19H2

InChIKey

BQEOSMDPXWVFFD-UHFFFAOYSA-N

Compound name

2-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 365.2467 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]+	366.253976	192.1
[M+Na]+	388.235918	195.2
[M-H]-	364.239424	194.3
[M+NH4]+	383.280523	200.8
[M+K]+	404.209858	191.7
[M+H-H2O]+	348.243960	180.9
[M+HCOO]-	410.244901	201.7
[M+CH3COO]-	424.260551	198.1
[M+Na-2H]-	386.221366	194.3
[M]+	365.24615142	185.3
[M]-	365.24724858	185.3

Literature stripe

literature stripe

Patent stripe

patents stripe