CID 447559

Allyl-{4-[3-(4-bromo-phenyl)-benzofuran-6-yloxy]-but-2-enyl}-methyl-amine

Structural Information

Molecular Formula
C22H22BrNO2
SMILES
CN(CC=C)C/C=C/COC1=CC2=C(C=C1)C(=CO2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
InChIKey
KCNKJCHARANTIP-SNAWJCMRSA-N
Compound name
(E)-4-[[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

32
Patents

411.0834 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.09068 196.7
[M+Na]+ 434.07262 207.2
[M-H]- 410.07612 208.3
[M+NH4]+ 429.11722 213.1
[M+K]+ 450.04656 195.3
[M+H-H2O]+ 394.08066 194.4
[M+HCOO]- 456.08160 218.8
[M+CH3COO]- 470.09725 224.1
[M+Na-2H]- 432.05807 200.2
[M]+ 411.08285 221.0
[M]- 411.08395 221.0
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