CID 6439457

11-(4-cinnamyl-1-piperazinyl)-3-fluoro-6,11-dihydrodibenz(b,e)oxepin hydrate maleate (2:2:3)

Structural Information

Molecular Formula
C27H27FN2O
SMILES
C1CN(CCN1C/C=C/C2=CC=CC=C2)C3C4=C(C=C(C=C4)F)OCC5=CC=CC=C35
InChI
InChI=1S/C27H27FN2O/c28-23-12-13-25-26(19-23)31-20-22-10-4-5-11-24(22)27(25)30-17-15-29(16-18-30)14-6-9-21-7-2-1-3-8-21/h1-13,19,27H,14-18,20H2/b9-6+
InChIKey
JMNBNUMMQJHTOK-RMKNXTFCSA-N
Compound name
1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-[(E)-3-phenylprop-2-enyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

414.21075 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.21803 204.0
[M+Na]+ 437.19997 208.6
[M-H]- 413.20347 211.1
[M+NH4]+ 432.24457 211.0
[M+K]+ 453.17391 204.7
[M+H-H2O]+ 397.20801 191.8
[M+HCOO]- 459.20895 214.3
[M+CH3COO]- 473.22460 210.3
[M+Na-2H]- 435.18542 205.2
[M]+ 414.21020 196.2
[M]- 414.21130 196.2
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