CID 54686122

4-hydroxy-6-iodo-3-(1-naphthyl-3-oxobutyl)coumarin

Structural Information

Molecular Formula
C23H17IO4
SMILES
CC(=O)CC(C1=CC=CC2=CC=CC=C21)C3=C(C4=C(C=CC(=C4)I)OC3=O)O
InChI
InChI=1S/C23H17IO4/c1-13(25)11-18(17-8-4-6-14-5-2-3-7-16(14)17)21-22(26)19-12-15(24)9-10-20(19)28-23(21)27/h2-10,12,18,26H,11H2,1H3
InChIKey
NORMYKTUVIEQCH-UHFFFAOYSA-N
Compound name
4-hydroxy-6-iodo-3-(1-naphthalen-1-yl-3-oxobutyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.01715 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.02443 195.7
[M+Na]+ 507.00637 197.7
[M-H]- 483.00987 196.2
[M+NH4]+ 502.05097 202.6
[M+K]+ 522.98031 199.3
[M+H-H2O]+ 467.01441 182.6
[M+HCOO]- 529.01535 208.6
[M+CH3COO]- 543.03100 201.6
[M+Na-2H]- 504.99182 188.2
[M]+ 484.01660 196.9
[M]- 484.01770 196.9
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.