CID 26291

1-(p-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine dihydrochloride

Structural Information

Molecular Formula

C₁₆H₁₇ClN₂

SMILES

C1CNC(C2=CC=CC=C2CN1)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H17ClN2/c17-14-7-5-12(6-8-14)16-15-4-2-1-3-13(15)11-18-9-10-19-16/h1-8,16,18-19H,9-11H2

InChIKey

BIRFBGKBJMZZJI-UHFFFAOYSA-N

Compound name

6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 272.10803 Da
Monoisotopic Mass: 2.8
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]+	273.115306	158.5
[M+Na]+	295.097248	163.2
[M-H]-	271.100754	159.3
[M+NH4]+	290.141853	164.8
[M+K]+	311.071188	160.5
[M+H-H2O]+	255.105290	153.8
[M+HCOO]-	317.106231	163.0
[M+CH3COO]-	331.121881	162.1
[M+Na-2H]-	293.082696	158.8
[M]+	272.10748142	156.0
[M]-	272.10857858	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe