CID 586897

Isopropyl 4,4,4-trifluoroacetoacetate

Structural Information

Molecular Formula
C7H9F3O3
SMILES
CC(C)OC(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C7H9F3O3/c1-4(2)13-6(12)3-5(11)7(8,9)10/h4H,3H2,1-2H3
InChIKey
XLBGYZLICFMDDS-UHFFFAOYSA-N
Compound name
propan-2-yl 4,4,4-trifluoro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

198.05038 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05766 146.5
[M+Na]+ 221.03960 152.0
[M+NH4]+ 216.08420 150.0
[M+K]+ 237.01354 149.7
[M-H]- 197.04310 139.3
[M+Na-2H]- 219.02505 145.9
[M]+ 198.04983 144.6
[M]- 198.05093 144.6
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