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]+ 633.99458 225.2
[M+Na]+ 655.97652 217.0
[M-H]- 631.98002 218.8
[M+NH4]+ 651.02112 226.4
[M+K]+ 671.95046 225.0
[M+H-H2O]+ 615.98456 210.7
[M+HCOO]- 677.98550 233.1
[M+CH3COO]- 692.00115 241.7
[M+Na-2H]- 653.96197 206.0
[M]+ 632.98675 224.9
[M]- 632.98785 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.