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

35
Patents

202.06055 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.06783 139.0
[M+Na]+ 225.04977 146.7
[M-H]- 201.05327 138.6
[M+NH4]+ 220.09437 158.0
[M+K]+ 241.02371 144.0
[M+H-H2O]+ 185.05781 130.9
[M+HCOO]- 247.05875 157.9
[M+CH3COO]- 261.07440 184.3
[M+Na-2H]- 223.03522 144.3
[M]+ 202.06000 135.2
[M]- 202.06110 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