CID 506535

2-methyl-4-[4-(trifluoromethyl)phenyl]-2h-furan-5-one

Structural Information

Molecular Formula
C12H9F3O2
SMILES
CC1C=C(C(=O)O1)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H9F3O2/c1-7-6-10(11(16)17-7)8-2-4-9(5-3-8)12(13,14)15/h2-7H,1H3
InChIKey
PKDRWYXYHZZYHC-UHFFFAOYSA-N
Compound name
2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

242.05547 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.062746 146.6
[M+Na]+ 265.044688 156.9
[M-H]- 241.048194 151.0
[M+NH4]+ 260.089293 165.1
[M+K]+ 281.018628 154.4
[M+H-H2O]+ 225.052730 138.8
[M+HCOO]- 287.053671 166.1
[M+CH3COO]- 301.069321 190.8
[M+Na-2H]- 263.030136 150.3
[M]+ 242.05492142 144.4
[M]- 242.05601858 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.