CID 20256699

5,5,5-trifluoropentan-2-one

Structural Information

Molecular Formula
C5H7F3O
SMILES
CC(=O)CCC(F)(F)F
InChI
InChI=1S/C5H7F3O/c1-4(9)2-3-5(6,7)8/h2-3H2,1H3
InChIKey
KSGFMCPOCNISNE-UHFFFAOYSA-N
Compound name
5,5,5-trifluoropentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

140.0449 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.052176 122.9
[M+Na]+ 163.034118 131.3
[M-H]- 139.037624 119.7
[M+NH4]+ 158.078723 144.7
[M+K]+ 179.008058 130.9
[M+H-H2O]+ 123.042160 116.7
[M+HCOO]- 185.043101 141.8
[M+CH3COO]- 199.058751 174.1
[M+Na-2H]- 161.019566 128.3
[M]+ 140.04435142 119.6
[M]- 140.04544858 119.6
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