CID 2736086

1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,2,2-trichloroethanone

Structural Information

Molecular Formula
C12H7Cl3F6O3
SMILES
C1=CC(=C(C=C1OCC(F)(F)F)C(=O)C(Cl)(Cl)Cl)OCC(F)(F)F
InChI
InChI=1S/C12H7Cl3F6O3/c13-12(14,15)9(22)7-3-6(23-4-10(16,17)18)1-2-8(7)24-5-11(19,20)21/h1-3H,4-5H2
InChIKey
WLQMFVQUWGTSSW-UHFFFAOYSA-N
Compound name
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,2,2-trichloroethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

417.9365 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.94378 171.2
[M+Na]+ 440.92572 181.8
[M-H]- 416.92922 166.8
[M+NH4]+ 435.97032 183.5
[M+K]+ 456.89966 175.3
[M+H-H2O]+ 400.93376 163.2
[M+HCOO]- 462.93470 169.6
[M+CH3COO]- 476.95035 216.9
[M+Na-2H]- 438.91117 173.2
[M]+ 417.93595 170.8
[M]- 417.93705 170.8
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

patents stripe