CID 3067364

4-methyl 2-(dibenzo(b,e) 1,4-dioxepin-11-yl)ethyl 1-piperazine difumarate [french]

Structural Information

Molecular Formula
C20H24N2O2
SMILES
CN1CCN(CC1)CCC2C3=CC=CC=C3OC4=CC=CC=C4O2
InChI
InChI=1S/C20H24N2O2/c1-21-12-14-22(15-13-21)11-10-18-16-6-2-3-7-17(16)23-19-8-4-5-9-20(19)24-18/h2-9,18H,10-15H2,1H3
InChIKey
IMGZERXOCMTBJA-UHFFFAOYSA-N
Compound name
1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.18378 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.19106 177.0
[M+Na]+ 347.17300 182.0
[M-H]- 323.17650 183.7
[M+NH4]+ 342.21760 186.8
[M+K]+ 363.14694 182.4
[M+H-H2O]+ 307.18104 167.4
[M+HCOO]- 369.18198 188.8
[M+CH3COO]- 383.19763 185.8
[M+Na-2H]- 345.15845 182.0
[M]+ 324.18323 172.9
[M]- 324.18433 172.9
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

patents stripe