CID 57994

100700-42-3

Structural Information

Molecular Formula
C11H7ClF6O2
SMILES
C1=CC=C(C=C1)C(=O)C(C(C(F)(F)F)(C(F)(F)F)O)Cl
InChI
InChI=1S/C11H7ClF6O2/c12-8(7(19)6-4-2-1-3-5-6)9(20,10(13,14)15)11(16,17)18/h1-5,8,20H
InChIKey
UJWHSVKCFXWUQT-UHFFFAOYSA-N
Compound name
2-chloro-4,4,4-trifluoro-3-hydroxy-1-phenyl-3-(trifluoromethyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.00388 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.01116 156.5
[M+Na]+ 342.99310 164.9
[M-H]- 318.99660 151.3
[M+NH4]+ 338.03770 170.7
[M+K]+ 358.96704 159.9
[M+H-H2O]+ 303.00114 147.5
[M+HCOO]- 365.00208 162.2
[M+CH3COO]- 379.01773 200.1
[M+Na-2H]- 340.97855 159.8
[M]+ 320.00333 149.3
[M]- 320.00443 149.3
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.