CID 3044249

Rmi 61683

Structural Information

Molecular Formula
C25H30FN3O2
SMILES
CCN(CC)C(=O)C(C)N1CCN(CC1)C2=C(C3=CC=CC=C3OC4=CC=CC=C42)F
InChI
InChI=1S/C25H30FN3O2/c1-4-27(5-2)25(30)18(3)28-14-16-29(17-15-28)24-20-11-7-9-13-22(20)31-21-12-8-6-10-19(21)23(24)26/h6-13,18H,4-5,14-17H2,1-3H3
InChIKey
LFNZJEJFFSSIPE-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[4-(5-fluorobenzo[b][1]benzoxepin-6-yl)piperazin-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.2322 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.23948 202.2
[M+Na]+ 446.22142 205.9
[M-H]- 422.22492 208.4
[M+NH4]+ 441.26602 209.8
[M+K]+ 462.19536 206.5
[M+H-H2O]+ 406.22946 191.1
[M+HCOO]- 468.23040 213.4
[M+CH3COO]- 482.24605 209.1
[M+Na-2H]- 444.20687 202.2
[M]+ 423.23165 198.8
[M]- 423.23275 198.8
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.