CID 54675946

Brn 1330977

Structural Information

Molecular Formula
C19H12I2O5
SMILES
COC(=O)/C(=C\1/C(=C(C(=O)O1)C2=CC(=CC=C2)I)O)/C3=CC(=CC=C3)I
InChI
InChI=1S/C19H12I2O5/c1-25-18(23)15(11-5-3-7-13(21)9-11)17-16(22)14(19(24)26-17)10-4-2-6-12(20)8-10/h2-9,22H,1H3/b17-15-
InChIKey
MGYLNWWKHYVMFZ-ICFOKQHNSA-N
Compound name
methyl (2Z)-2-[3-hydroxy-4-(3-iodophenyl)-5-oxofuran-2-ylidene]-2-(3-iodophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.87744 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.88472 208.0
[M+Na]+ 596.86666 204.0
[M+NH4]+ 591.91126 204.8
[M+K]+ 612.84060 206.4
[M-H]- 572.87016 200.0
[M+Na-2H]- 594.85211 190.6
[M]+ 573.87689 203.1
[M]- 573.87799 203.1
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.