CID 5271538

3-bromo-2-(4-chlorophenyl)-7-methoxy-chroman-4-one

Structural Information

Molecular Formula
C16H12BrClO3
SMILES
COC1=CC2=C(C=C1)C(=O)C(C(O2)C3=CC=C(C=C3)Cl)Br
InChI
InChI=1S/C16H12BrClO3/c1-20-11-6-7-12-13(8-11)21-16(14(17)15(12)19)9-2-4-10(18)5-3-9/h2-8,14,16H,1H3
InChIKey
NGFNQYPRVMHXDX-UHFFFAOYSA-N
Compound name
3-bromo-2-(4-chlorophenyl)-7-methoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.96582 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.97310 173.5
[M+Na]+ 388.95504 186.6
[M-H]- 364.95854 184.3
[M+NH4]+ 383.99964 190.8
[M+K]+ 404.92898 175.0
[M+H-H2O]+ 348.96308 173.1
[M+HCOO]- 410.96402 187.0
[M+CH3COO]- 424.97967 187.4
[M+Na-2H]- 386.94049 179.0
[M]+ 365.96527 195.8
[M]- 365.96637 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.