CID 59101

Nsc664313

Structural Information

Molecular Formula
C15H10F12O3
SMILES
C1=CC=C(C=C1)C(C(=O)CC(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C15H10F12O3/c16-12(17,18)10(29,13(19,20)21)6-8(28)9(7-4-2-1-3-5-7)11(30,14(22,23)24)15(25,26)27/h1-5,9,29-30H,6H2
InChIKey
ZLNCPJIQFZRCCT-UHFFFAOYSA-N
Compound name
1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-3-phenyl-2,6-bis(trifluoromethyl)heptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.04382 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.05110 184.8
[M+Na]+ 489.03304 184.6
[M+NH4]+ 484.07764 183.5
[M+K]+ 505.00698 183.5
[M-H]- 465.03654 179.2
[M+Na-2H]- 487.01849 182.7
[M]+ 466.04327 183.0
[M]- 466.04437 183.0
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.