CID 3044255

Rmi 61350

Structural Information

Molecular Formula
C18H17FN2O
SMILES
C1CN(CCN1)C2=C(C3=CC=CC=C3OC4=CC=CC=C42)F
InChI
InChI=1S/C18H17FN2O/c19-17-13-5-1-3-7-15(13)22-16-8-4-2-6-14(16)18(17)21-11-9-20-10-12-21/h1-8,20H,9-12H2
InChIKey
YSLXZEXVQWWCDY-UHFFFAOYSA-N
Compound name
1-(5-fluorobenzo[b][1]benzoxepin-6-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.13248 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13976 166.3
[M+Na]+ 319.12170 172.9
[M-H]- 295.12520 170.7
[M+NH4]+ 314.16630 178.0
[M+K]+ 335.09564 171.0
[M+H-H2O]+ 279.12974 156.9
[M+HCOO]- 341.13068 178.6
[M+CH3COO]- 355.14633 175.5
[M+Na-2H]- 317.10715 172.1
[M]+ 296.13193 158.7
[M]- 296.13303 158.7
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.