CID 522203

Ethyl 4,4,5,5,5-pentafluoro-3-oxovalerate

Structural Information

Molecular Formula
C7H7F5O3
SMILES
CCOC(=O)CC(=O)C(C(F)(F)F)(F)F
InChI
InChI=1S/C7H7F5O3/c1-2-15-5(14)3-4(13)6(8,9)7(10,11)12/h2-3H2,1H3
InChIKey
MWGSZQXKIYWSFS-UHFFFAOYSA-N
Compound name
ethyl 4,4,5,5,5-pentafluoro-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

221
Patents

234.03154 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.03882 141.0
[M+Na]+ 257.02076 149.1
[M-H]- 233.02426 135.1
[M+NH4]+ 252.06536 158.6
[M+K]+ 272.99470 148.5
[M+H-H2O]+ 217.02880 132.8
[M+HCOO]- 279.02974 155.2
[M+CH3COO]- 293.04539 189.4
[M+Na-2H]- 255.00621 144.0
[M]+ 234.03099 136.7
[M]- 234.03209 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe