CID 210958

Rmi 61020

Structural Information

Molecular Formula
C21H24N2O
SMILES
CCCN1CCN(CC1)C2=CC3=CC=CC=C3OC4=CC=CC=C42
InChI
InChI=1S/C21H24N2O/c1-2-11-22-12-14-23(15-13-22)19-16-17-7-3-5-9-20(17)24-21-10-6-4-8-18(19)21/h3-10,16H,2,11-15H2,1H3
InChIKey
QSBFTIJDVNXIKD-UHFFFAOYSA-N
Compound name
1-benzo[b][1]benzoxepin-5-yl-4-propylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.18887 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19615 182.0
[M+Na]+ 343.17809 195.7
[M+NH4]+ 338.22269 190.4
[M+K]+ 359.15203 187.5
[M-H]- 319.18159 188.0
[M+Na-2H]- 341.16354 188.3
[M]+ 320.18832 185.9
[M]- 320.18942 185.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.