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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11531 158.5
[M+Na]+ 295.09725 163.2
[M-H]- 271.10075 159.3
[M+NH4]+ 290.14185 164.8
[M+K]+ 311.07119 160.5
[M+H-H2O]+ 255.10529 153.8
[M+HCOO]- 317.10623 163.0
[M+CH3COO]- 331.12188 162.1
[M+Na-2H]- 293.08270 158.8
[M]+ 272.10748 156.0
[M]- 272.10858 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.