CID 3067364

Piperazine, 1-(2-(11h-dibenzo(b,e)(1,4)dioxepin-11-yl)ethyl)-4-methyl-, (+-)-, (e)-2-butenedioate (1:2)

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]+ 325.191056 177.0
[M+Na]+ 347.172998 182.0
[M-H]- 323.176504 183.7
[M+NH4]+ 342.217603 186.8
[M+K]+ 363.146938 182.4
[M+H-H2O]+ 307.181040 167.4
[M+HCOO]- 369.181981 188.8
[M+CH3COO]- 383.197631 185.8
[M+Na-2H]- 345.158446 182.0
[M]+ 324.18323142 172.9
[M]- 324.18432858 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