CID 5397220

3-(2,4-dichlorophenyl)-7-hydroxy-4h-1-benzopyran-4-one

Structural Information

Molecular Formula
C15H8Cl2O3
SMILES
C1=CC2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H8Cl2O3/c16-8-1-3-10(13(17)5-8)12-7-20-14-6-9(18)2-4-11(14)15(12)19/h1-7,18H
InChIKey
QMSGNLMBWFRALO-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-7-hydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

99
Patents

305.98505 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.99233 161.4
[M+Na]+ 328.97427 174.6
[M-H]- 304.97777 169.0
[M+NH4]+ 324.01887 177.5
[M+K]+ 344.94821 168.8
[M+H-H2O]+ 288.98231 156.0
[M+HCOO]- 350.98325 174.0
[M+CH3COO]- 364.99890 174.6
[M+Na-2H]- 326.95972 167.6
[M]+ 305.98450 167.8
[M]- 305.98560 167.8
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

patents stripe