CID 3067359

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

Structural Information

Molecular Formula
C19H22ClNO2
SMILES
CCN(CC)CCC1C2=CC=CC=C2OC3=C(O1)C=C(C=C3)Cl
InChI
InChI=1S/C19H22ClNO2/c1-3-21(4-2)12-11-17-15-7-5-6-8-16(15)22-18-10-9-14(20)13-19(18)23-17/h5-10,13,17H,3-4,11-12H2,1-2H3
InChIKey
RXWRDCVXVKWROL-UHFFFAOYSA-N
Compound name
2-(3-chloro-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

331.1339 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14118 176.9
[M+Na]+ 354.12312 184.4
[M-H]- 330.12662 185.2
[M+NH4]+ 349.16772 191.2
[M+K]+ 370.09706 185.9
[M+H-H2O]+ 314.13116 170.9
[M+HCOO]- 376.13210 191.7
[M+CH3COO]- 390.14775 188.0
[M+Na-2H]- 352.10857 182.9
[M]+ 331.13335 180.9
[M]- 331.13445 180.9
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.