CID 37139

35443-99-3

Structural Information

Molecular Formula
C11H5ClF6O
SMILES
C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)Cl
InChI
InChI=1S/C11H5ClF6O/c12-7-3-1-6(2-4-7)8(19)5-9(10(13,14)15)11(16,17)18/h1-5H
InChIKey
AGWQEAPKCXRCEE-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.99332 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.00060 173.0
[M+Na]+ 324.98254 177.8
[M+NH4]+ 320.02714 174.9
[M+K]+ 340.95648 173.8
[M-H]- 300.98604 165.9
[M+Na-2H]- 322.96799 173.1
[M]+ 301.99277 171.4
[M]- 301.99387 171.4
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.