CID 513102

Chembl1766619

Structural Information

Molecular Formula
C16H9Cl3O2
SMILES
C1=CC(=CC=C1CC2=COC3=C(C2=O)C(=CC(=C3)Cl)Cl)Cl
InChI
InChI=1S/C16H9Cl3O2/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-8H,5H2
InChIKey
ZFWVWKKUBBXGLT-UHFFFAOYSA-N
Compound name
5,7-dichloro-3-[(4-chlorophenyl)methyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

337.96683 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.97411 169.6
[M+Na]+ 360.95605 182.7
[M-H]- 336.95955 176.7
[M+NH4]+ 356.00065 185.1
[M+K]+ 376.92999 176.2
[M+H-H2O]+ 320.96409 164.1
[M+HCOO]- 382.96503 177.5
[M+CH3COO]- 396.98068 181.8
[M+Na-2H]- 358.94150 174.2
[M]+ 337.96628 176.8
[M]- 337.96738 176.8
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.