CID 513108

Chembl1766626

Structural Information

Molecular Formula
C16H11Cl3O2
SMILES
C1C(C(=O)C2=C(O1)C=C(C=C2Cl)Cl)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11Cl3O2/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10H,5,8H2
InChIKey
RRICXSUQKJIROQ-UHFFFAOYSA-N
Compound name
5,7-dichloro-3-[(4-chlorophenyl)methyl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.98245 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.98973 172.0
[M+Na]+ 362.97167 183.0
[M-H]- 338.97517 178.3
[M+NH4]+ 358.01627 187.1
[M+K]+ 378.94561 176.8
[M+H-H2O]+ 322.97971 166.5
[M+HCOO]- 384.98065 177.1
[M+CH3COO]- 398.99630 183.0
[M+Na-2H]- 360.95712 174.7
[M]+ 339.98190 176.2
[M]- 339.98300 176.2
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.