CID 32302

Brn 2675627

Structural Information

Molecular Formula
C14H16I3NO4
SMILES
CCC(C(=O)O)OC1=C(C=C(C(=C1I)N(C)C(=O)CC)I)I
InChI
InChI=1S/C14H16I3NO4/c1-4-9(14(20)21)22-13-8(16)6-7(15)12(11(13)17)18(3)10(19)5-2/h6,9H,4-5H2,1-3H3,(H,20,21)
InChIKey
VQEBNUWPANOILF-UHFFFAOYSA-N
Compound name
2-[2,4,6-triiodo-3-[methyl(propanoyl)amino]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.8214 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.82868 182.0
[M+Na]+ 665.81062 168.8
[M-H]- 641.81412 172.7
[M+NH4]+ 660.85522 182.2
[M+K]+ 681.78456 183.4
[M+H-H2O]+ 625.81866 169.4
[M+HCOO]- 687.81960 185.5
[M+CH3COO]- 701.83525 238.7
[M+Na-2H]- 663.79607 162.8
[M]+ 642.82085 178.6
[M]- 642.82195 178.6
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.