CID 238292

1,1,1-trifluoro-2-hexanone

Structural Information

Molecular Formula
C6H9F3O
SMILES
CCCCC(=O)C(F)(F)F
InChI
InChI=1S/C6H9F3O/c1-2-3-4-5(10)6(7,8)9/h2-4H2,1H3
InChIKey
HGANPMZHRFOEDM-UHFFFAOYSA-N
Compound name
1,1,1-trifluorohexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

154.06055 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.067826 127.7
[M+Na]+ 177.049768 135.7
[M-H]- 153.053274 124.3
[M+NH4]+ 172.094373 148.9
[M+K]+ 193.023708 135.0
[M+H-H2O]+ 137.057810 121.3
[M+HCOO]- 199.058751 146.3
[M+CH3COO]- 213.074401 177.1
[M+Na-2H]- 175.035216 132.6
[M]+ 154.06000142 124.8
[M]- 154.06109858 124.8
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