CID 59103

101913-91-1

Structural Information

Molecular Formula
C8H9ClF6O2
SMILES
C(CC(=O)CC(C(F)(F)F)(C(F)(F)F)O)CCl
InChI
InChI=1S/C8H9ClF6O2/c9-3-1-2-5(16)4-6(17,7(10,11)12)8(13,14)15/h17H,1-4H2
InChIKey
ARMZHMFYYMRUOR-UHFFFAOYSA-N
Compound name
7-chloro-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)heptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.01953 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02681 150.4
[M+Na]+ 309.00875 158.8
[M-H]- 285.01225 141.9
[M+NH4]+ 304.05335 166.2
[M+K]+ 324.98269 154.6
[M+H-H2O]+ 269.01679 142.7
[M+HCOO]- 331.01773 156.5
[M+CH3COO]- 345.03338 195.1
[M+Na-2H]- 306.99420 153.6
[M]+ 286.01898 144.4
[M]- 286.02008 144.4
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.