CID 21751

Iopydol

Structural Information

Molecular Formula
C8H9I2NO3
SMILES
C1=C(C(=O)C(=CN1CC(CO)O)I)I
InChI
InChI=1S/C8H9I2NO3/c9-6-2-11(1-5(13)4-12)3-7(10)8(6)14/h2-3,5,12-13H,1,4H2
InChIKey
TZADDXVKYWMEHX-UHFFFAOYSA-N
Compound name
1-(2,3-dihydroxypropyl)-3,5-diiodopyridin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

572
Patents

420.8672 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.87448 156.4
[M+Na]+ 443.85642 150.5
[M-H]- 419.85992 145.4
[M+NH4]+ 438.90102 162.7
[M+K]+ 459.83036 159.8
[M+H-H2O]+ 403.86446 144.6
[M+HCOO]- 465.86540 165.2
[M+CH3COO]- 479.88105 204.1
[M+Na-2H]- 441.84187 142.2
[M]+ 420.86665 152.1
[M]- 420.86775 152.1
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