CID 3067385

N-tetramethylene 2-(7,8-dichlorodibenzo(b,e) 1,4-dioxepin-11-yl)ethylamine chlorhydrate

Structural Information

Molecular Formula
C19H19Cl2NO2
SMILES
C1CCN(C1)CCC2C3=CC=CC=C3OC4=CC(=C(C=C4O2)Cl)Cl
InChI
InChI=1S/C19H19Cl2NO2/c20-14-11-18-19(12-15(14)21)24-17(7-10-22-8-3-4-9-22)13-5-1-2-6-16(13)23-18/h1-2,5-6,11-12,17H,3-4,7-10H2
InChIKey
XFQAOSGULFGEES-UHFFFAOYSA-N
Compound name
1-[2-(2,3-dichloro-6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.07928 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08656 183.4
[M+Na]+ 386.06850 192.9
[M-H]- 362.07200 191.1
[M+NH4]+ 381.11310 196.8
[M+K]+ 402.04244 190.9
[M+H-H2O]+ 346.07654 176.1
[M+HCOO]- 408.07748 189.9
[M+CH3COO]- 422.09313 193.4
[M+Na-2H]- 384.05395 185.2
[M]+ 363.07873 184.3
[M]- 363.07983 184.3
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.