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 204.9
[M+Na]+ 439.15475 212.8
[M-H]- 415.15825 213.6
[M+NH4]+ 434.19935 213.3
[M+K]+ 455.12869 209.1
[M+H-H2O]+ 399.16279 193.5
[M+HCOO]- 461.16373 213.4
[M+CH3COO]- 475.17938 212.6
[M+Na-2H]- 437.14020 207.0
[M]+ 416.16498 202.4
[M]- 416.16608 202.4
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.