CID 3044245

Rmi 61397

Structural Information

Molecular Formula
C26H25ClN2O
SMILES
CC1=CC=CC=C1CN2CCN(CC2)C3=C(C4=CC=CC=C4OC5=CC=CC=C53)Cl
InChI
InChI=1S/C26H25ClN2O/c1-19-8-2-3-9-20(19)18-28-14-16-29(17-15-28)26-22-11-5-7-13-24(22)30-23-12-6-4-10-21(23)25(26)27/h2-13H,14-18H2,1H3
InChIKey
CFOIYFBWHNHBPX-UHFFFAOYSA-N
Compound name
1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-methylphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.16553 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.17281 208.5
[M+Na]+ 439.15475 225.3
[M+NH4]+ 434.19935 217.3
[M+K]+ 455.12869 214.8
[M-H]- 415.15825 217.1
[M+Na-2H]- 437.14020 216.4
[M]+ 416.16498 214.1
[M]- 416.16608 214.1
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.