CID 25686

13080-22-3

Structural Information

Molecular Formula
C12H12I3NO4
SMILES
CCN(C1=C(C(=C(C=C1I)I)OCC(=O)O)I)C(=O)C
InChI
InChI=1S/C12H12I3NO4/c1-3-16(6(2)17)11-7(13)4-8(14)12(10(11)15)20-5-9(18)19/h4H,3,5H2,1-2H3,(H,18,19)
InChIKey
RKPZPYBAPOBEOT-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.7901 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.79738 176.3
[M+Na]+ 637.77932 163.7
[M-H]- 613.78282 167.1
[M+NH4]+ 632.82392 177.1
[M+K]+ 653.75326 178.2
[M+H-H2O]+ 597.78736 163.8
[M+HCOO]- 659.78830 180.8
[M+CH3COO]- 673.80395 234.8
[M+Na-2H]- 635.76477 158.4
[M]+ 614.78955 172.8
[M]- 614.79065 172.8
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.