CID 536110

Ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate

Structural Information

Molecular Formula
C9H9F7O3
SMILES
CCOC(=O)C(C(=O)C)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H9F7O3/c1-3-19-6(18)5(4(2)17)7(10,11)8(12,13)9(14,15)16/h5H,3H2,1-2H3
InChIKey
MVIFGNOCDBZRPJ-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

298.044 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05128 153.6
[M+Na]+ 321.03322 161.2
[M-H]- 297.03672 145.2
[M+NH4]+ 316.07782 168.4
[M+K]+ 337.00716 160.3
[M+H-H2O]+ 281.04126 144.0
[M+HCOO]- 343.04220 162.6
[M+CH3COO]- 357.05785 202.4
[M+Na-2H]- 319.01867 154.5
[M]+ 298.04345 145.9
[M]- 298.04455 145.9
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.