CID 3044302

Rmi 61343

Structural Information

Molecular Formula
C25H23FN2O
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=C(C4=CC=CC=C4OC5=CC=CC=C53)F
InChI
InChI=1S/C25H23FN2O/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
OJOXJFOEDJMBOS-UHFFFAOYSA-N
Compound name
1-benzyl-4-(5-fluorobenzo[b][1]benzoxepin-6-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.17944 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18672 195.3
[M+Na]+ 409.16866 201.5
[M-H]- 385.17216 203.2
[M+NH4]+ 404.21326 203.6
[M+K]+ 425.14260 198.4
[M+H-H2O]+ 369.17670 183.7
[M+HCOO]- 431.17764 207.5
[M+CH3COO]- 445.19329 203.0
[M+Na-2H]- 407.15411 198.7
[M]+ 386.17889 189.1
[M]- 386.17999 189.1
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.