CID 2758667

1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone

Structural Information

Molecular Formula
C10H9F3O
SMILES
CC1=CC(=CC(=C1)C(=O)C(F)(F)F)C
InChI
InChI=1S/C10H9F3O/c1-6-3-7(2)5-8(4-6)9(14)10(11,12)13/h3-5H,1-2H3
InChIKey
SOGZINXNLJBXMX-UHFFFAOYSA-N
Compound name
1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

202.06055 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.06783 137.1
[M+Na]+ 225.04977 146.8
[M-H]- 201.05327 137.6
[M+NH4]+ 220.09437 156.8
[M+K]+ 241.02371 144.2
[M+H-H2O]+ 185.05781 129.7
[M+HCOO]- 247.05875 156.1
[M+CH3COO]- 261.07440 186.6
[M+Na-2H]- 223.03522 141.2
[M]+ 202.06000 134.2
[M]- 202.06110 134.2
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

patents stripe