CID 32294

Brn 2673413

Structural Information

Molecular Formula
C13H14I3NO4
SMILES
CCCN(C1=C(C(=C(C=C1I)I)OCC(=O)O)I)C(=O)C
InChI
InChI=1S/C13H14I3NO4/c1-3-4-17(7(2)18)12-8(14)5-9(15)13(11(12)16)21-6-10(19)20/h5H,3-4,6H2,1-2H3,(H,19,20)
InChIKey
YYNCKHPUJKLFIS-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(propyl)amino]-2,4,6-triiodophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.8057 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.81298 180.3
[M+Na]+ 651.79492 167.5
[M-H]- 627.79842 171.0
[M+NH4]+ 646.83952 180.8
[M+K]+ 667.76886 181.8
[M+H-H2O]+ 611.80296 167.7
[M+HCOO]- 673.80390 184.6
[M+CH3COO]- 687.81955 236.5
[M+Na-2H]- 649.78037 162.0
[M]+ 628.80515 177.0
[M]- 628.80625 177.0
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.