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

79
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

literature stripe

Patent stripe

patents stripe