CID 37140

35444-02-1

Structural Information

Molecular Formula
C11H5F7O
SMILES
C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)F
InChI
InChI=1S/C11H5F7O/c12-7-3-1-6(2-4-7)8(19)5-9(10(13,14)15)11(16,17)18/h1-5H
InChIKey
PEXOKBNSWSJVAM-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-fluorophenyl)-3-(trifluoromethyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.02286 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.03014 152.6
[M+Na]+ 309.01208 161.7
[M-H]- 285.01558 147.5
[M+NH4]+ 304.05668 168.1
[M+K]+ 324.98602 157.4
[M+H-H2O]+ 269.02012 141.6
[M+HCOO]- 331.02106 164.4
[M+CH3COO]- 345.03671 199.0
[M+Na-2H]- 306.99753 153.9
[M]+ 286.02231 142.3
[M]- 286.02341 142.3
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.