CID 32305

Brn 2677350

Structural Information

Molecular Formula
C16H20I3NO4
SMILES
CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(C)C(=O)CC)I)I
InChI
InChI=1S/C16H20I3NO4/c1-4-6-7-11(16(22)23)24-15-10(18)8-9(17)14(13(15)19)20(3)12(21)5-2/h8,11H,4-7H2,1-3H3,(H,22,23)
InChIKey
KUIXXSYZPPSFJG-UHFFFAOYSA-N
Compound name
2-[2,4,6-triiodo-3-[methyl(propanoyl)amino]phenoxy]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.8527 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.85998 190.0
[M+Na]+ 693.84192 176.3
[M-H]- 669.84542 180.4
[M+NH4]+ 688.88652 189.5
[M+K]+ 709.81586 190.6
[M+H-H2O]+ 653.84996 177.2
[M+HCOO]- 715.85090 193.1
[M+CH3COO]- 729.86655 242.1
[M+Na-2H]- 691.82737 170.0
[M]+ 670.85215 186.9
[M]- 670.85325 186.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.