CID 559482

1397201-93-2

Structural Information

Molecular Formula
C25H30INO3
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)OCCN(CC)CC)I
InChI
InChI=1S/C25H30INO3/c1-4-7-11-23-24(19-10-8-9-12-21(19)30-23)25(28)18-13-14-22(20(26)17-18)29-16-15-27(5-2)6-3/h8-10,12-14,17H,4-7,11,15-16H2,1-3H3
InChIKey
DKWLFFXBYKTKRM-UHFFFAOYSA-N
Compound name
(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

519.127 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.13428 219.5
[M+Na]+ 542.11622 224.6
[M+NH4]+ 537.16082 221.9
[M+K]+ 558.09016 220.7
[M-H]- 518.11972 219.0
[M+Na-2H]- 540.10167 211.4
[M]+ 519.12645 219.1
[M]- 519.12755 219.1
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

patents stripe