CID 3044246

Piperazine, 1-(chlorodibenz(b,f)oxepin-10-yl)-4-(phenylmethyl)-

Structural Information

Molecular Formula
C25H23ClN2O
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=C(C4=CC=CC=C4OC5=CC=CC=C53)Cl
InChI
InChI=1S/C25H23ClN2O/c26-24-20-10-4-6-12-22(20)29-23-13-7-5-11-21(23)25(24)28-16-14-27(15-17-28)18-19-8-2-1-3-9-19/h1-13H,14-18H2
InChIKey
CCVWFRYTGJRKPZ-UHFFFAOYSA-N
Compound name
1-benzyl-4-(5-chlorobenzo[b][1]benzoxepin-6-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1499 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.157176 199.6
[M+Na]+ 425.139118 207.1
[M-H]- 401.142624 208.2
[M+NH4]+ 420.183723 208.3
[M+K]+ 441.113058 203.5
[M+H-H2O]+ 385.147160 188.3
[M+HCOO]- 447.148101 208.5
[M+CH3COO]- 461.163751 207.4
[M+Na-2H]- 423.124566 203.0
[M]+ 402.14935142 196.4
[M]- 402.15044858 196.4
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.