CID 447560

Allyl-{6-[3-(4-bromo-phenyl)-benzofuran-6-yloxy]-hexyl-}-methyl-amin

Structural Information

Molecular Formula
C24H28BrNO2
SMILES
CN(CCCCCCOC1=CC2=C(C=C1)C(=CO2)C3=CC=C(C=C3)Br)CC=C
InChI
InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3
InChIKey
JYNZIOFUHBJABQ-UHFFFAOYSA-N
Compound name
6-[[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

60
Patents

441.13034 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.13762 207.3
[M+Na]+ 464.11956 216.4
[M-H]- 440.12306 218.3
[M+NH4]+ 459.16416 222.4
[M+K]+ 480.09350 204.7
[M+H-H2O]+ 424.12760 204.4
[M+HCOO]- 486.12854 228.4
[M+CH3COO]- 500.14419 230.8
[M+Na-2H]- 462.10501 209.5
[M]+ 441.12979 232.8
[M]- 441.13089 232.8
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

patents stripe