CID 67594

326-90-9

Structural Information

Molecular Formula
C8H5F3O3
SMILES
C1=COC(=C1)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKey
OWLPCALGCHDBCN-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

692
Patents

206.01907 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.026346 136.2
[M+Na]+ 229.008288 144.6
[M-H]- 205.011794 136.8
[M+NH4]+ 224.052893 155.3
[M+K]+ 244.982228 144.5
[M+H-H2O]+ 189.016330 129.0
[M+HCOO]- 251.017271 155.3
[M+CH3COO]- 265.032921 182.2
[M+Na-2H]- 226.993736 140.4
[M]+ 206.01852142 134.6
[M]- 206.01961858 134.6
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