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]+ 662.02588 232.9
[M+Na]+ 684.00782 224.3
[M-H]- 660.01132 227.2
[M+NH4]+ 679.05242 233.7
[M+K]+ 699.98176 232.6
[M+H-H2O]+ 644.01586 217.9
[M+HCOO]- 706.01680 241.4
[M+CH3COO]- 720.03245 248.0
[M+Na-2H]- 681.99327 213.1
[M]+ 661.01805 234.5
[M]- 661.01915 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.