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]+ 435.008776 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
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.