CID 54686124

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

Structural Information

Molecular Formula

C₁₉H₁₅IO₄

SMILES

CC(=O)CC(C1=CC=CC=C1I)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C19H15IO4/c1-11(21)10-14(12-6-2-4-8-15(12)20)17-18(22)13-7-3-5-9-16(13)24-19(17)23/h2-9,14,22H,10H2,1H3

InChIKey

OIQHXWOTWBRAIK-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[1-(2-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.008776	184.2
[M+Na]+	456.990718	185.2
[M-H]-	432.994224	183.9
[M+NH4]+	452.035323	192.3
[M+K]+	472.964658	187.9
[M+H-H2O]+	416.998760	172.3
[M+HCOO]-	478.999701	197.7
[M+CH3COO]-	493.015351	215.5
[M+Na-2H]-	454.976166	175.5
[M]+	434.00095142	184.1
[M]-	434.00204858	184.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe