CID 12756970

1,1-difluoro-5,5-dimethyl-1-(trifluoromethoxy)hexane-2,4-dione

Structural Information

Molecular Formula
C9H11F5O3
SMILES
CC(C)(C)C(=O)CC(=O)C(OC(F)(F)F)(F)F
InChI
InChI=1S/C9H11F5O3/c1-7(2,3)5(15)4-6(16)8(10,11)17-9(12,13)14/h4H2,1-3H3
InChIKey
MMQBZJXQJGQEHQ-UHFFFAOYSA-N
Compound name
1,1-difluoro-5,5-dimethyl-1-(trifluoromethoxy)hexane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

262.06284 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.070116 148.7
[M+Na]+ 285.052058 156.4
[M-H]- 261.055564 142.8
[M+NH4]+ 280.096663 165.3
[M+K]+ 301.025998 155.9
[M+H-H2O]+ 245.060100 140.9
[M+HCOO]- 307.061041 160.8
[M+CH3COO]- 321.076691 195.9
[M+Na-2H]- 283.037506 151.9
[M]+ 262.06229142 144.5
[M]- 262.06338858 144.5
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

No patent data available for this compound.