CID 2771476

582-65-0

Structural Information

Molecular Formula
C10H6F4O2
SMILES
C1=CC(=CC=C1C(=O)CC(=O)C(F)(F)F)F
InChI
InChI=1S/C10H6F4O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKey
KEZLARPKXOHKJS-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

191
Patents

234.0304 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.03768 142.6
[M+Na]+ 257.01962 151.2
[M-H]- 233.02312 141.3
[M+NH4]+ 252.06422 160.2
[M+K]+ 272.99356 148.6
[M+H-H2O]+ 217.02766 133.8
[M+HCOO]- 279.02860 159.8
[M+CH3COO]- 293.04425 190.2
[M+Na-2H]- 255.00507 145.5
[M]+ 234.02985 138.1
[M]- 234.03095 138.1
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