CID 377677

101564-50-5

Structural Information

Molecular Formula
C12H14F6O2
SMILES
CC1=CC(=O)C(C(C1)(C)C)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H14F6O2/c1-6-4-7(19)8(9(2,3)5-6)10(20,11(13,14)15)12(16,17)18/h4,8,20H,5H2,1-3H3
InChIKey
NGQSHSNHDAUHIQ-UHFFFAOYSA-N
Compound name
6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0898 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09708 160.2
[M+Na]+ 327.07902 169.5
[M-H]- 303.08252 155.4
[M+NH4]+ 322.12362 177.0
[M+K]+ 343.05296 166.3
[M+H-H2O]+ 287.08706 152.3
[M+HCOO]- 349.08800 168.9
[M+CH3COO]- 363.10365 201.7
[M+Na-2H]- 325.06447 163.2
[M]+ 304.08925 150.8
[M]- 304.09035 150.8
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.