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 184.2
[M+Na]+ 456.99072 185.2
[M-H]- 432.99422 183.9
[M+NH4]+ 452.03532 192.3
[M+K]+ 472.96466 187.9
[M+H-H2O]+ 416.99876 172.3
[M+HCOO]- 478.99970 197.7
[M+CH3COO]- 493.01535 215.5
[M+Na-2H]- 454.97617 175.5
[M]+ 434.00095 184.1
[M]- 434.00205 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.