CID 14249026

4,4,4-trifluoro-1-phenylbutan-2-one

Structural Information

Molecular Formula
C10H9F3O
SMILES
C1=CC=C(C=C1)CC(=O)CC(F)(F)F
InChI
InChI=1S/C10H9F3O/c11-10(12,13)7-9(14)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
XUHUVNJCENJCEM-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

202.06055 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.067826 139.0
[M+Na]+ 225.049768 146.7
[M-H]- 201.053274 138.6
[M+NH4]+ 220.094373 158.0
[M+K]+ 241.023708 144.0
[M+H-H2O]+ 185.057810 130.9
[M+HCOO]- 247.058751 157.9
[M+CH3COO]- 261.074401 184.3
[M+Na-2H]- 223.035216 144.3
[M]+ 202.06000142 135.2
[M]- 202.06109858 135.2
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

patents stripe