CID 54686121

3-(alpha-acetonyl-m-iodobenzyl)-4-hydroxycoumarin

Structural Information

Molecular Formula
C19H15IO4
SMILES
CC(=O)CC(C1=CC(=CC=C1)I)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H15IO4/c1-11(21)9-15(12-5-4-6-13(20)10-12)17-18(22)14-7-2-3-8-16(14)24-19(17)23/h2-8,10,15,22H,9H2,1H3
InChIKey
XHZSRUAGKOBFMF-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[1-(3-iodophenyl)-3-oxobutyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.0015 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.00878 189.4
[M+Na]+ 456.99072 196.6
[M+NH4]+ 452.03532 192.2
[M+K]+ 472.96466 192.8
[M-H]- 432.99422 188.1
[M+Na-2H]- 454.97617 182.8
[M]+ 434.00095 189.1
[M]- 434.00205 189.1
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.