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 177.4
[M+Na]+ 439.01739 185.7
[M-H]- 415.02089 164.8
[M+NH4]+ 434.06199 187.6
[M+K]+ 454.99133 182.0
[M+H-H2O]+ 399.02543 165.9
[M+HCOO]- 461.02637 175.2
[M+CH3COO]- 475.04202 215.7
[M+Na-2H]- 437.00284 179.0
[M]+ 416.02762 156.5
[M]- 416.02872 156.5
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.