CID 67793

Ethyl 4,4,4-trifluoroacetoacetate

Structural Information

Molecular Formula
C6H7F3O3
SMILES
CCOC(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChIKey
OCJKUQIPRNZDTK-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trifluoro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

4425
Patents

184.03473 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04201 131.9
[M+Na]+ 207.02395 140.0
[M-H]- 183.02745 128.6
[M+NH4]+ 202.06855 151.7
[M+K]+ 222.99789 140.0
[M+H-H2O]+ 167.03199 125.3
[M+HCOO]- 229.03293 150.2
[M+CH3COO]- 243.04858 180.2
[M+Na-2H]- 205.00940 135.7
[M]+ 184.03418 130.5
[M]- 184.03528 130.5
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