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 189.6
[M+Na]+ 489.03304 196.5
[M-H]- 465.03654 176.6
[M+NH4]+ 484.07764 195.8
[M+K]+ 505.00698 192.3
[M+H-H2O]+ 449.04108 175.9
[M+HCOO]- 511.04202 186.4
[M+CH3COO]- 525.05767 225.1
[M+Na-2H]- 487.01849 191.2
[M]+ 466.04327 170.4
[M]- 466.04437 170.4
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.