CID 550193

720-94-5

Structural Information

Molecular Formula
C11H9F3O2
SMILES
CC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKey
WRZMHTIRFOFFPY-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

289
Patents

230.05547 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06275 144.3
[M+Na]+ 253.04469 152.5
[M-H]- 229.04819 144.2
[M+NH4]+ 248.08929 162.3
[M+K]+ 269.01863 150.1
[M+H-H2O]+ 213.05273 136.3
[M+HCOO]- 275.05367 162.3
[M+CH3COO]- 289.06932 190.4
[M+Na-2H]- 251.03014 147.3
[M]+ 230.05492 141.4
[M]- 230.05602 141.4
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