CID 12678

680-09-1

Structural Information

Molecular Formula
C9H10F6O4
SMILES
CCOC(=O)C(C(=O)C)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C9H10F6O4/c1-3-19-6(17)5(4(2)16)7(18,8(10,11)12)9(13,14)15/h5,18H,3H2,1-2H3
InChIKey
QSJYRVSERRYRMJ-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.04834 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05562 153.7
[M+Na]+ 319.03756 160.9
[M-H]- 295.04106 145.2
[M+NH4]+ 314.08216 168.1
[M+K]+ 335.01150 160.1
[M+H-H2O]+ 279.04560 145.3
[M+HCOO]- 341.04654 162.6
[M+CH3COO]- 355.06219 198.3
[M+Na-2H]- 317.02301 155.0
[M]+ 296.04779 147.0
[M]- 296.04889 147.0
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.