CID 12052426

334542-32-4

Structural Information

Molecular Formula
C23H25I2NO4
SMILES
CCNCCOC1=C(C=C(C=C1I)C(=O)C2=C(OC3=CC=CC=C32)CCC(C)O)I
InChI
InChI=1S/C23H25I2NO4/c1-3-26-10-11-29-23-17(24)12-15(13-18(23)25)22(28)21-16-6-4-5-7-19(16)30-20(21)9-8-14(2)27/h4-7,12-14,26-27H,3,8-11H2,1-2H3
InChIKey
HUCFRTSKJVTUPE-UHFFFAOYSA-N
Compound name
[4-[2-(ethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

632.9873 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.994576 225.2
[M+Na]+ 655.976518 217.0
[M-H]- 631.980024 218.8
[M+NH4]+ 651.021123 226.4
[M+K]+ 671.950458 225.0
[M+H-H2O]+ 615.984560 210.7
[M+HCOO]- 677.985501 233.1
[M+CH3COO]- 692.001151 241.7
[M+Na-2H]- 653.961966 206.0
[M]+ 632.98675142 224.9
[M]- 632.98784858 224.9
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.