CID 3051420

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

Structural Information

Molecular Formula
C12H15I2NO3
SMILES
C1=C(C(=O)C(=CN1CCCCCCC(=O)O)I)I
InChI
InChI=1S/C12H15I2NO3/c13-9-7-15(8-10(14)12(9)18)6-4-2-1-3-5-11(16)17/h7-8H,1-6H2,(H,16,17)
InChIKey
WCMXYMOSTGMUGP-UHFFFAOYSA-N
Compound name
7-(3,5-diiodo-4-oxopyridin-1-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.91415 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.92143 170.4
[M+Na]+ 497.90337 163.6
[M-H]- 473.90687 159.8
[M+NH4]+ 492.94797 175.4
[M+K]+ 513.87731 172.3
[M+H-H2O]+ 457.91141 157.7
[M+HCOO]- 519.91235 179.3
[M+CH3COO]- 533.92800 214.8
[M+Na-2H]- 495.88882 154.8
[M]+ 474.91360 168.0
[M]- 474.91470 168.0
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.