CID 3067353

81320-19-6

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

0
Patents

297.17288 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.180156 168.9
[M+Na]+ 320.162098 174.1
[M-H]- 296.165604 177.3
[M+NH4]+ 315.206703 183.3
[M+K]+ 336.136038 177.0
[M+H-H2O]+ 280.170140 162.9
[M+HCOO]- 342.171081 187.9
[M+CH3COO]- 356.186731 180.1
[M+Na-2H]- 318.147546 176.2
[M]+ 297.17233142 170.4
[M]- 297.17342858 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.