CID 3032468

Db 138

Structural Information

Molecular Formula
C13H10I2O3
SMILES
CCC1=CC=C(O1)C(=O)C2=CC(=C(C(=C2)I)O)I
InChI
InChI=1S/C13H10I2O3/c1-2-8-3-4-11(18-8)12(16)7-5-9(14)13(17)10(15)6-7/h3-6,17H,2H2,1H3
InChIKey
NBGBMUNPPWOPKM-UHFFFAOYSA-N
Compound name
(5-ethylfuran-2-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.87195 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.87923 173.1
[M+Na]+ 490.86117 167.5
[M-H]- 466.86467 167.1
[M+NH4]+ 485.90577 179.7
[M+K]+ 506.83511 176.9
[M+H-H2O]+ 450.86921 161.1
[M+HCOO]- 512.87015 183.5
[M+CH3COO]- 526.88580 213.2
[M+Na-2H]- 488.84662 157.1
[M]+ 467.87140 170.3
[M]- 467.87250 170.3
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.