CID 98722

34844-32-1

Structural Information

Molecular Formula
C12H10F6O3
SMILES
C1=CC=C(C=C1)OCC(=O)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H10F6O3/c13-11(14,15)10(20,12(16,17)18)6-8(19)7-21-9-4-2-1-3-5-9/h1-5,20H,6-7H2
InChIKey
MHSNOMJSALEFCC-UHFFFAOYSA-N
Compound name
5,5,5-trifluoro-4-hydroxy-1-phenoxy-4-(trifluoromethyl)pentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0534 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.060676 162.6
[M+Na]+ 339.042618 169.9
[M-H]- 315.046124 157.0
[M+NH4]+ 334.087223 176.0
[M+K]+ 355.016558 166.7
[M+H-H2O]+ 299.050660 152.3
[M+HCOO]- 361.051601 173.3
[M+CH3COO]- 375.067251 200.6
[M+Na-2H]- 337.028066 166.6
[M]+ 316.05285142 155.4
[M]- 316.05394858 155.4
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.