CID 1898390

5,7-bis[(2-chloro-6-fluorobenzyl)oxy]-2-phenyl-4h-chromen-4-one

Structural Information

Molecular Formula
C29H18Cl2F2O4
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OCC4=C(C=CC=C4Cl)F)OCC5=C(C=CC=C5Cl)F
InChI
InChI=1S/C29H18Cl2F2O4/c30-21-8-4-10-23(32)19(21)15-35-18-12-27(36-16-20-22(31)9-5-11-24(20)33)29-25(34)14-26(37-28(29)13-18)17-6-2-1-3-7-17/h1-14H,15-16H2
InChIKey
LPUXQDUXOABMFI-UHFFFAOYSA-N
Compound name
5,7-bis[(2-chloro-6-fluorophenyl)methoxy]-2-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.055 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.06228 228.6
[M+Na]+ 561.04422 240.5
[M-H]- 537.04772 239.7
[M+NH4]+ 556.08882 234.7
[M+K]+ 577.01816 233.1
[M+H-H2O]+ 521.05226 215.0
[M+HCOO]- 583.05320 237.5
[M+CH3COO]- 597.06885 236.8
[M+Na-2H]- 559.02967 227.8
[M]+ 538.05445 236.8
[M]- 538.05555 236.8
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.