CID 199005

3611-60-7

Structural Information

Molecular Formula
C19H15IO5
SMILES
C1=CC=C2C(=C1)C=C(O2)C(C3=CC=C(C=C3)I)OC(=O)CCC(=O)O
InChI
InChI=1S/C19H15IO5/c20-14-7-5-12(6-8-14)19(25-18(23)10-9-17(21)22)16-11-13-3-1-2-4-15(13)24-16/h1-8,11,19H,9-10H2,(H,21,22)
InChIKey
IZTCHMIPVLWNIJ-UHFFFAOYSA-N
Compound name
4-[1-benzofuran-2-yl-(4-iodophenyl)methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.99643 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.00371 191.0
[M+Na]+ 472.98565 190.7
[M-H]- 448.98915 190.6
[M+NH4]+ 468.03025 199.7
[M+K]+ 488.95959 194.2
[M+H-H2O]+ 432.99369 179.8
[M+HCOO]- 494.99463 205.9
[M+CH3COO]- 509.01028 214.6
[M+Na-2H]- 470.97110 180.7
[M]+ 449.99588 192.8
[M]- 449.99698 192.8
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.