CID 293552

101931-67-3

Structural Information

Molecular Formula
C6H5ClF6O
SMILES
CC(=O)CC(C(F)(F)F)(C(F)(F)F)Cl
InChI
InChI=1S/C6H5ClF6O/c1-3(14)2-4(7,5(8,9)10)6(11,12)13/h2H2,1H3
InChIKey
RHBJHTMRXIJSIX-UHFFFAOYSA-N
Compound name
4-chloro-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.99332 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00060 137.7
[M+Na]+ 264.98254 147.5
[M-H]- 240.98604 131.1
[M+NH4]+ 260.02714 156.0
[M+K]+ 280.95648 144.1
[M+H-H2O]+ 224.99058 130.3
[M+HCOO]- 286.99152 145.7
[M+CH3COO]- 301.00717 189.9
[M+Na-2H]- 262.96799 142.3
[M]+ 241.99277 131.5
[M]- 241.99387 131.5
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.