CID 1897524

7,9-bis((2-chloro-6-fluorobenzyl)oxy)-2,3-dihydrocyclopenta(c)chromen-4(1h)-one

Structural Information

Molecular Formula
C26H18Cl2F2O4
SMILES
C1CC2=C(C1)C(=O)OC3=C2C(=CC(=C3)OCC4=C(C=CC=C4Cl)F)OCC5=C(C=CC=C5Cl)F
InChI
InChI=1S/C26H18Cl2F2O4/c27-19-6-2-8-21(29)17(19)12-32-14-10-23(33-13-18-20(28)7-3-9-22(18)30)25-15-4-1-5-16(15)26(31)34-24(25)11-14/h2-3,6-11H,1,4-5,12-13H2
InChIKey
OEQRRMWYMUYDEH-UHFFFAOYSA-N
Compound name
7,9-bis[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.05502 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.06230 217.9
[M+Na]+ 525.04424 230.3
[M-H]- 501.04774 227.4
[M+NH4]+ 520.08884 228.9
[M+K]+ 541.01818 222.8
[M+H-H2O]+ 485.05228 207.6
[M+HCOO]- 547.05322 226.0
[M+CH3COO]- 561.06887 227.1
[M+Na-2H]- 523.02969 215.8
[M]+ 502.05447 226.0
[M]- 502.05557 226.0
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.