CID 121416

Brn 2707381

Structural Information

Molecular Formula
C13H14I3NO4
SMILES
CCCC(=O)NC1=C(C(=C(C=C1I)I)OC(C)C(=O)O)I
InChI
InChI=1S/C13H14I3NO4/c1-3-4-9(18)17-11-7(14)5-8(15)12(10(11)16)21-6(2)13(19)20/h5-6H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
GMEADEZQYNIZFO-UHFFFAOYSA-N
Compound name
2-[3-(butanoylamino)-2,4,6-triiodophenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.8057 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.81298 182.7
[M+Na]+ 651.79492 169.5
[M-H]- 627.79842 172.6
[M+NH4]+ 646.83952 182.7
[M+K]+ 667.76886 183.4
[M+H-H2O]+ 611.80296 170.1
[M+HCOO]- 673.80390 186.0
[M+CH3COO]- 687.81955 235.1
[M+Na-2H]- 649.78037 163.8
[M]+ 628.80515 178.2
[M]- 628.80625 178.2
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.