CID 3044242

Rmi 61404

Structural Information

Molecular Formula
C24H22ClN3O
SMILES
C1CN(CCN1CC2=CN=CC=C2)C3=C(C4=CC=CC=C4OC5=CC=CC=C53)Cl
InChI
InChI=1S/C24H22ClN3O/c25-23-19-7-1-3-9-21(19)29-22-10-4-2-8-20(22)24(23)28-14-12-27(13-15-28)17-18-6-5-11-26-16-18/h1-11,16H,12-15,17H2
InChIKey
SHCOFUUTJZLEIK-UHFFFAOYSA-N
Compound name
1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-(pyridin-3-ylmethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.14514 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15242 203.9
[M+Na]+ 426.13436 220.5
[M+NH4]+ 421.17896 212.2
[M+K]+ 442.10830 210.5
[M-H]- 402.13786 211.6
[M+Na-2H]- 424.11981 212.0
[M]+ 403.14459 209.2
[M]- 403.14569 209.2
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

No patent data available for this compound.