CID 54690928

3-[1-(4-chlorophenyl)-3-oxo-butyl]-4-hydroxy-6-methyl-chromen-2-one

Structural Information

Molecular Formula
C20H17ClO4
SMILES
CC1=CC2=C(C=C1)OC(=O)C(=C2O)C(CC(=O)C)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H17ClO4/c1-11-3-8-17-16(9-11)19(23)18(20(24)25-17)15(10-12(2)22)13-4-6-14(21)7-5-13/h3-9,15,23H,10H2,1-2H3
InChIKey
GFSYMTNUZGMKMG-UHFFFAOYSA-N
Compound name
3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy-6-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.08154 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.08882 179.9
[M+Na]+ 379.07076 190.0
[M-H]- 355.07426 187.7
[M+NH4]+ 374.11536 193.1
[M+K]+ 395.04470 185.3
[M+H-H2O]+ 339.07880 172.9
[M+HCOO]- 401.07974 194.2
[M+CH3COO]- 415.09539 213.6
[M+Na-2H]- 377.05621 182.0
[M]+ 356.08099 186.2
[M]- 356.08209 186.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.