CID 13930124

1,1,1-trifluoro-3-phenylbutan-2-one

Structural Information

Molecular Formula
C10H9F3O
SMILES
CC(C1=CC=CC=C1)C(=O)C(F)(F)F
InChI
InChI=1S/C10H9F3O/c1-7(9(14)10(11,12)13)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
ZYVYQGWTGGGCTP-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

202.06055 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.06783 138.6
[M+Na]+ 225.04977 146.1
[M-H]- 201.05327 138.3
[M+NH4]+ 220.09437 157.5
[M+K]+ 241.02371 143.9
[M+H-H2O]+ 185.05781 130.7
[M+HCOO]- 247.05875 156.6
[M+CH3COO]- 261.07440 185.1
[M+Na-2H]- 223.03522 142.8
[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

No literature data available for this compound.

Patent stripe

patents stripe