CID 89830

22767-90-4

Structural Information

Molecular Formula
C8H11F3O2
SMILES
CC(C)(C)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3
InChIKey
BVPKYBMUQDZTJH-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1442
Patents

196.07112 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07840 136.8
[M+Na]+ 219.06034 144.6
[M-H]- 195.06384 133.6
[M+NH4]+ 214.10494 156.3
[M+K]+ 235.03428 144.1
[M+H-H2O]+ 179.06838 130.7
[M+HCOO]- 241.06932 152.7
[M+CH3COO]- 255.08497 184.6
[M+Na-2H]- 217.04579 140.4
[M]+ 196.07057 134.1
[M]- 196.07167 134.1
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