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]+ 317.06068 162.6
[M+Na]+ 339.04262 169.9
[M-H]- 315.04612 157.0
[M+NH4]+ 334.08722 176.0
[M+K]+ 355.01656 166.7
[M+H-H2O]+ 299.05066 152.3
[M+HCOO]- 361.05160 173.3
[M+CH3COO]- 375.06725 200.6
[M+Na-2H]- 337.02807 166.6
[M]+ 316.05285 155.4
[M]- 316.05395 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.