CID 212497

24340-13-4

Structural Information

Molecular Formula
C12H12I3NO4
SMILES
CC(C(=O)O)OC1=C(C=C(C(=C1I)N(C)C(=O)C)I)I
InChI
InChI=1S/C12H12I3NO4/c1-5(12(18)19)20-11-8(14)4-7(13)10(9(11)15)16(3)6(2)17/h4-5H,1-3H3,(H,18,19)
InChIKey
DLLTVWRRRVYWBM-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]propanoic 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 173.9
[M+Na]+ 637.77932 161.2
[M-H]- 613.78282 164.8
[M+NH4]+ 632.82392 174.8
[M+K]+ 653.75326 176.1
[M+H-H2O]+ 597.78736 161.6
[M+HCOO]- 659.78830 177.9
[M+CH3COO]- 673.80395 235.3
[M+Na-2H]- 635.76477 155.6
[M]+ 614.78955 170.1
[M]- 614.79065 170.1
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.