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 197.6
[M+Na]+ 643.80512 184.9
[M-H]- 619.80862 188.2
[M+NH4]+ 638.84972 197.3
[M+K]+ 659.77906 197.1
[M+H-H2O]+ 603.81316 183.7
[M+HCOO]- 665.81410 200.8
[M+CH3COO]- 679.82975 234.3
[M+Na-2H]- 641.79057 178.5
[M]+ 620.81535 190.8
[M]- 620.81645 190.8
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.