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 205.2
[M+Na]+ 459.10015 214.6
[M-H]- 435.10365 213.0
[M+NH4]+ 454.14475 213.5
[M+K]+ 475.07409 210.6
[M+H-H2O]+ 419.10819 193.6
[M+HCOO]- 481.10913 209.5
[M+CH3COO]- 495.12478 212.7
[M+Na-2H]- 457.08560 207.3
[M]+ 436.11038 203.9
[M]- 436.11148 203.9
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.