CID 3044244

Rmi 61441

Structural Information

Molecular Formula
C25H22Cl2N2O
SMILES
C1CN(CCN1CC2=CC=CC=C2Cl)C3=C(C4=CC=CC=C4OC5=CC=CC=C53)Cl
InChI
InChI=1S/C25H22Cl2N2O/c26-21-10-4-1-7-18(21)17-28-13-15-29(16-14-28)25-20-9-3-6-12-23(20)30-22-11-5-2-8-19(22)24(25)27/h1-12H,13-17H2
InChIKey
VCPWBDOXLYDFHS-UHFFFAOYSA-N
Compound name
1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(2-chlorophenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.11093 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11821 208.9
[M+Na]+ 459.10015 226.2
[M+NH4]+ 454.14475 217.8
[M+K]+ 475.07409 215.3
[M-H]- 435.10365 217.2
[M+Na-2H]- 457.08560 216.8
[M]+ 436.11038 214.8
[M]- 436.11148 214.8
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.