CID 192726

780-00-7

Structural Information

Molecular Formula
C9H6I2O4
SMILES
C1=C(C=C(C(=C1I)O)I)CC(=O)C(=O)O
InChI
InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)
InChIKey
TZPLBTUUWSVGCY-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

431.83554 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.84282 160.9
[M+Na]+ 454.82476 154.5
[M-H]- 430.82826 151.0
[M+NH4]+ 449.86936 167.6
[M+K]+ 470.79870 164.1
[M+H-H2O]+ 414.83280 149.5
[M+HCOO]- 476.83374 169.8
[M+CH3COO]- 490.84939 206.0
[M+Na-2H]- 452.81021 145.0
[M]+ 431.83499 156.4
[M]- 431.83609 156.4
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