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 153.0
[M+Na]+ 324.98254 162.8
[M-H]- 300.98604 149.2
[M+NH4]+ 320.02714 168.9
[M+K]+ 340.95648 156.9
[M+H-H2O]+ 284.99058 143.6
[M+HCOO]- 346.99152 161.7
[M+CH3COO]- 361.00717 199.7
[M+Na-2H]- 322.96799 154.8
[M]+ 301.99277 146.4
[M]- 301.99387 146.4
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.