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]+ 403.15718 199.6
[M+Na]+ 425.13912 207.1
[M-H]- 401.14262 208.2
[M+NH4]+ 420.18372 208.3
[M+K]+ 441.11306 203.5
[M+H-H2O]+ 385.14716 188.3
[M+HCOO]- 447.14810 208.5
[M+CH3COO]- 461.16375 207.4
[M+Na-2H]- 423.12457 203.0
[M]+ 402.14935 196.4
[M]- 402.15045 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.