CID 118753541

Chembl3544553

Structural Information

Molecular Formula
C15H14I3NO2
SMILES
C[C@H](CC1=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)O)I)I)N
InChI
InChI=1S/C15H14I3NO2/c1-8(19)4-9-5-12(17)15(13(18)6-9)21-10-2-3-14(20)11(16)7-10/h2-3,5-8,20H,4,19H2,1H3/t8-/m1/s1
InChIKey
BOEXMTMUPVZHFH-MRVPVSSYSA-N
Compound name
4-[4-[(2R)-2-aminopropyl]-2,6-diiodophenoxy]-2-iodophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.8159 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.82318 194.9
[M+Na]+ 643.80512 184.9
[M+NH4]+ 638.84972 189.7
[M+K]+ 659.77906 188.5
[M-H]- 619.80862 182.9
[M+Na-2H]- 641.79057 176.2
[M]+ 620.81535 187.8
[M]- 620.81645 187.8
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.