CID 118753193

6q7nuj7xfm

Structural Information

Molecular Formula
C25H29I2NO4
SMILES
CCN(CC)CCOC1=C(C=C(C=C1I)C(=O)C2=C(OC3=CC=CC=C32)CCCCO)I
InChI
InChI=1S/C25H29I2NO4/c1-3-28(4-2)12-14-31-25-19(26)15-17(16-20(25)27)24(30)23-18-9-5-6-10-21(18)32-22(23)11-7-8-13-29/h5-6,9-10,15-16,29H,3-4,7-8,11-14H2,1-2H3
InChIKey
RLQKRIKDIQASSH-UHFFFAOYSA-N
Compound name
[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(4-hydroxybutyl)-1-benzofuran-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

661.0186 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.025876 232.9
[M+Na]+ 684.007818 224.3
[M-H]- 660.011324 227.2
[M+NH4]+ 679.052423 233.7
[M+K]+ 699.981758 232.6
[M+H-H2O]+ 644.015860 217.9
[M+HCOO]- 706.016801 241.4
[M+CH3COO]- 720.032451 248.0
[M+Na-2H]- 681.993266 213.1
[M]+ 661.01805142 234.5
[M]- 661.01914858 234.5
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.