CID 3044250

Rmi 61673

Structural Information

Molecular Formula
C24H28FN3O2
SMILES
CCCNC(=O)C(C)N1CCN(CC1)C2=C(C3=CC=CC=C3OC4=CC=CC=C42)F
InChI
InChI=1S/C24H28FN3O2/c1-3-12-26-24(29)17(2)27-13-15-28(16-14-27)23-19-9-5-7-11-21(19)30-20-10-6-4-8-18(20)22(23)25/h4-11,17H,3,12-16H2,1-2H3,(H,26,29)
InChIKey
HKYCLGPFJBCYBE-UHFFFAOYSA-N
Compound name
2-[4-(5-fluorobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]-N-propylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.21655 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.223826 198.8
[M+Na]+ 432.205768 202.8
[M-H]- 408.209274 203.9
[M+NH4]+ 427.250373 206.4
[M+K]+ 448.179708 202.4
[M+H-H2O]+ 392.213810 187.9
[M+HCOO]- 454.214751 209.8
[M+CH3COO]- 468.230401 205.6
[M+Na-2H]- 430.191216 199.9
[M]+ 409.21600142 194.0
[M]- 409.21709858 194.0
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.