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

24
Patents

467.87195 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.879226 173.1
[M+Na]+ 490.861168 167.5
[M-H]- 466.864674 167.1
[M+NH4]+ 485.905773 179.7
[M+K]+ 506.835108 176.9
[M+H-H2O]+ 450.869210 161.1
[M+HCOO]- 512.870151 183.5
[M+CH3COO]- 526.885801 213.2
[M+Na-2H]- 488.846616 157.1
[M]+ 467.87140142 170.3
[M]- 467.87249858 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

patents stripe