CID 379524

Nsc664181

Structural Information

Molecular Formula
C11H8F12O3
SMILES
C1CC(C(=O)C1C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C11H8F12O3/c12-8(13,14)6(25,9(15,16)17)3-1-2-4(5(3)24)7(26,10(18,19)20)11(21,22)23/h3-4,25-26H,1-2H2
InChIKey
NVMISAZNGOTJHN-UHFFFAOYSA-N
Compound name
2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.02817 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.03545 188.1
[M+Na]+ 439.01739 187.6
[M+NH4]+ 434.06199 186.9
[M+K]+ 454.99133 186.5
[M-H]- 415.02089 182.4
[M+Na-2H]- 437.00284 185.2
[M]+ 416.02762 186.2
[M]- 416.02872 186.2
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.