CID 3070578

(+-)-1-(2-(6,11-dihydrodibenz(b,e)oxepin-6-yl)ethyl)-4-methylpiperazine dihydrochloride

Structural Information

Molecular Formula
C21H26N2O
SMILES
CN1CCN(CC1)CCC2C3=CC=CC=C3CC4=CC=CC=C4O2
InChI
InChI=1S/C21H26N2O/c1-22-12-14-23(15-13-22)11-10-21-19-8-4-2-6-17(19)16-18-7-3-5-9-20(18)24-21/h2-9,21H,10-16H2,1H3
InChIKey
OWOJTIHWHFJSIR-UHFFFAOYSA-N
Compound name
1-[2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)ethyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2045 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.211776 178.4
[M+Na]+ 345.193718 182.9
[M-H]- 321.197224 184.2
[M+NH4]+ 340.238323 189.5
[M+K]+ 361.167658 181.5
[M+H-H2O]+ 305.201760 168.7
[M+HCOO]- 367.202701 190.5
[M+CH3COO]- 381.218351 186.8
[M+Na-2H]- 343.179166 182.4
[M]+ 322.20395142 172.7
[M]- 322.20504858 172.7
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.