CID 135767

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

86
Patents

202.06055 Da
Monoisotopic Mass

3.0
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

literature stripe

Patent stripe

patents stripe