CID 204458

16345-00-9

Structural Information

Molecular Formula
C13H17I2NO3
SMILES
C1=C(C(=O)C(=CN1CCCCCCCC(=O)O)I)I
InChI
InChI=1S/C13H17I2NO3/c14-10-8-16(9-11(15)13(10)19)7-5-3-1-2-4-6-12(17)18/h8-9H,1-7H2,(H,17,18)
InChIKey
PWAYCYFVSQNRFZ-UHFFFAOYSA-N
Compound name
8-(3,5-diiodo-4-oxo-1-pyridinyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.92978 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.93706 175.0
[M+Na]+ 511.91900 167.8
[M-H]- 487.92250 164.2
[M+NH4]+ 506.96360 179.5
[M+K]+ 527.89294 176.3
[M+H-H2O]+ 471.92704 162.1
[M+HCOO]- 533.92798 183.6
[M+CH3COO]- 547.94363 217.1
[M+Na-2H]- 509.90445 158.9
[M]+ 488.92923 172.9
[M]- 488.93033 172.9
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.