CID 3067361

7,8-dichloro-n,n-diethyl-11h-dibenzo(b,e)(1,4)dioxepin-11-ethanamine hydrochloride

Structural Information

Molecular Formula
C19H21Cl2NO2
SMILES
CCN(CC)CCC1C2=CC=CC=C2OC3=CC(=C(C=C3O1)Cl)Cl
InChI
InChI=1S/C19H21Cl2NO2/c1-3-22(4-2)10-9-17-13-7-5-6-8-16(13)23-18-11-14(20)15(21)12-19(18)24-17/h5-8,11-12,17H,3-4,9-10H2,1-2H3
InChIKey
KMQOQPADOINULH-UHFFFAOYSA-N
Compound name
2-(2,3-dichloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.09494 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10222 183.7
[M+Na]+ 388.08416 193.1
[M-H]- 364.08766 191.4
[M+NH4]+ 383.12876 197.6
[M+K]+ 404.05810 193.7
[M+H-H2O]+ 348.09220 177.8
[M+HCOO]- 410.09314 193.8
[M+CH3COO]- 424.10879 194.5
[M+Na-2H]- 386.06961 188.4
[M]+ 365.09439 189.3
[M]- 365.09549 189.3
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.