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]+ 299.051276 153.6
[M+Na]+ 321.033218 161.2
[M-H]- 297.036724 145.2
[M+NH4]+ 316.077823 168.4
[M+K]+ 337.007158 160.3
[M+H-H2O]+ 281.041260 144.0
[M+HCOO]- 343.042201 162.6
[M+CH3COO]- 357.057851 202.4
[M+Na-2H]- 319.018666 154.5
[M]+ 298.04345142 145.9
[M]- 298.04454858 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.