CID 9304

101-29-1

Structural Information

Molecular Formula
C7H5I2NO3
SMILES
C1=C(C(=O)C(=CN1CC(=O)O)I)I
InChI
InChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
InChIKey
PVBALTLWZVEAIO-UHFFFAOYSA-N
Compound name
2-(3,5-diiodo-4-oxopyridin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

865
Patents

404.83588 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.84316 147.2
[M+Na]+ 427.82510 142.2
[M-H]- 403.82860 137.4
[M+NH4]+ 422.86970 154.5
[M+K]+ 443.79904 152.0
[M+H-H2O]+ 387.83314 135.5
[M+HCOO]- 449.83408 157.7
[M+CH3COO]- 463.84973 203.0
[M+Na-2H]- 425.81055 134.2
[M]+ 404.83533 143.6
[M]- 404.83643 143.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe