CID 6479238

Chembl1766551

Structural Information

Molecular Formula
C16H9Cl3O2
SMILES
C1/C(=C\C2=CC=C(C=C2)Cl)/C(=O)C3=C(O1)C=C(C=C3Cl)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/h1-7H,8H2/b10-5+
InChIKey
UIQYJGPNOQXFHB-BJMVGYQFSA-N
Compound name
(3E)-5,7-dichloro-3-[(4-chlorophenyl)methylidene]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.96683 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.97411 171.5
[M+Na]+ 360.95605 182.9
[M-H]- 336.95955 177.9
[M+NH4]+ 356.00065 186.7
[M+K]+ 376.92999 176.1
[M+H-H2O]+ 320.96409 166.1
[M+HCOO]- 382.96503 176.8
[M+CH3COO]- 396.98068 182.6
[M+Na-2H]- 358.94150 174.1
[M]+ 337.96628 175.0
[M]- 337.96738 175.0
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.