CID 3051421

1-pyridinepropionic acid, 1,4-dihydro-3,5-diiodo-4-oxo-

Structural Information

Molecular Formula
C8H7I2NO3
SMILES
C1=C(C(=O)C(=CN1CCC(=O)O)I)I
InChI
InChI=1S/C8H7I2NO3/c9-5-3-11(2-1-7(12)13)4-6(10)8(5)14/h3-4H,1-2H2,(H,12,13)
InChIKey
BCYSEUWMIMWTSA-UHFFFAOYSA-N
Compound name
3-(3,5-diiodo-4-oxo-1-pyridinyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.85153 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.85881 151.9
[M+Na]+ 441.84075 146.5
[M-H]- 417.84425 141.9
[M+NH4]+ 436.88535 158.7
[M+K]+ 457.81469 156.1
[M+H-H2O]+ 401.84879 140.0
[M+HCOO]- 463.84973 162.1
[M+CH3COO]- 477.86538 205.4
[M+Na-2H]- 439.82620 138.4
[M]+ 418.85098 148.5
[M]- 418.85208 148.5
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.