CID 16728416

1-(2-pyridyl)-4-[3-[(4,5,6-tribromo-2,2-dimethyl-3h-benzofuran-7-yl)oxy]propyl]piperazine

Structural Information

Molecular Formula
C22H26Br3N3O2
SMILES
CC1(CC2=C(O1)C(=C(C(=C2Br)Br)Br)OCCCN3CCN(CC3)C4=CC=CC=N4)C
InChI
InChI=1S/C22H26Br3N3O2/c1-22(2)14-15-17(23)18(24)19(25)21(20(15)30-22)29-13-5-8-27-9-11-28(12-10-27)16-6-3-4-7-26-16/h3-4,6-7H,5,8-14H2,1-2H3
InChIKey
DTWBUOGTEAQWKE-UHFFFAOYSA-N
Compound name
1-pyridin-2-yl-4-[3-[(4,5,6-tribromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.9575 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.96478 183.4
[M+Na]+ 623.94672 188.8
[M-H]- 599.95022 190.4
[M+NH4]+ 618.99132 192.5
[M+K]+ 639.92066 176.5
[M+H-H2O]+ 583.95476 198.3
[M+HCOO]- 645.95570 188.0
[M+CH3COO]- 659.97135 191.2
[M+Na-2H]- 621.93217 184.3
[M]+ 600.95695 225.1
[M]- 600.95805 225.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.