CID 68038

1,1,1-trifluoro-6-methylheptane-2,4-dione

Structural Information

Molecular Formula
C8H11F3O2
SMILES
CC(C)CC(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3
InChIKey
XWBVTGFPQXBNOZ-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-6-methylheptane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

84
Patents

196.07112 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07840 137.9
[M+Na]+ 219.06034 144.9
[M-H]- 195.06384 134.3
[M+NH4]+ 214.10494 157.1
[M+K]+ 235.03428 144.4
[M+H-H2O]+ 179.06838 131.1
[M+HCOO]- 241.06932 154.3
[M+CH3COO]- 255.08497 185.8
[M+Na-2H]- 217.04579 139.3
[M]+ 196.07057 135.2
[M]- 196.07167 135.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.