CID 6237

Benziodarone

Structural Information

Molecular Formula
C17H12I2O3
SMILES
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)O)I
InChI
InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChIKey
CZCHIEJNWPNBDE-UHFFFAOYSA-N
Compound name
(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

73
References

1953
Patents

517.8876 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.89488 184.2
[M+Na]+ 540.87682 179.7
[M-H]- 516.88032 178.8
[M+NH4]+ 535.92142 190.0
[M+K]+ 556.85076 187.8
[M+H-H2O]+ 500.88486 171.6
[M+HCOO]- 562.88580 194.3
[M+CH3COO]- 576.90145 221.5
[M+Na-2H]- 538.86227 169.2
[M]+ 517.88705 182.7
[M]- 517.88815 182.7
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