CID 506536

2-methyl-4-[3-(trifluoromethyl)phenyl]-2h-furan-5-one

Structural Information

Molecular Formula
C12H9F3O2
SMILES
CC1C=C(C(=O)O1)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C12H9F3O2/c1-7-5-10(11(16)17-7)8-3-2-4-9(6-8)12(13,14)15/h2-7H,1H3
InChIKey
XJGVBCUVKKCQEB-UHFFFAOYSA-N
Compound name
2-methyl-4-[3-(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]+ 243.06275 146.6
[M+Na]+ 265.04469 156.9
[M-H]- 241.04819 151.0
[M+NH4]+ 260.08929 165.1
[M+K]+ 281.01863 154.4
[M+H-H2O]+ 225.05273 138.8
[M+HCOO]- 287.05367 166.1
[M+CH3COO]- 301.06932 190.8
[M+Na-2H]- 263.03014 150.3
[M]+ 242.05492 144.4
[M]- 242.05602 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.