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]+ 410.22383 198.8
[M+Na]+ 432.20577 202.8
[M-H]- 408.20927 203.9
[M+NH4]+ 427.25037 206.4
[M+K]+ 448.17971 202.4
[M+H-H2O]+ 392.21381 187.9
[M+HCOO]- 454.21475 209.8
[M+CH3COO]- 468.23040 205.6
[M+Na-2H]- 430.19122 199.9
[M]+ 409.21600 194.0
[M]- 409.21710 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.