CID 3067353

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

Structural Information

Molecular Formula
C19H23NO2
SMILES
CCN(CC)CCC1C2=CC=CC=C2OC3=CC=CC=C3O1
InChI
InChI=1S/C19H23NO2/c1-3-20(4-2)14-13-17-15-9-5-6-10-16(15)21-18-11-7-8-12-19(18)22-17/h5-12,17H,3-4,13-14H2,1-2H3
InChIKey
XCUDNXFYSZJLKH-UHFFFAOYSA-N
Compound name
2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

297.17288 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18016 168.9
[M+Na]+ 320.16210 174.1
[M-H]- 296.16560 177.3
[M+NH4]+ 315.20670 183.3
[M+K]+ 336.13604 177.0
[M+H-H2O]+ 280.17014 162.9
[M+HCOO]- 342.17108 187.9
[M+CH3COO]- 356.18673 180.1
[M+Na-2H]- 318.14755 176.2
[M]+ 297.17233 170.4
[M]- 297.17343 170.4
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.