CID 539001

4,4,4-trifluorobutan-2-one

Structural Information

Molecular Formula
C4H5F3O
SMILES
CC(=O)CC(F)(F)F
InChI
InChI=1S/C4H5F3O/c1-3(8)2-4(5,6)7/h2H2,1H3
InChIKey
BTXXTMOWISPQSJ-UHFFFAOYSA-N
Compound name
4,4,4-trifluorobutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31713
Patents

126.02925 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03653 129.2
[M+Na]+ 149.01847 136.7
[M+NH4]+ 144.06307 134.7
[M+K]+ 164.99241 132.7
[M-H]- 125.02197 123.8
[M+Na-2H]- 147.00392 131.0
[M]+ 126.02870 128.3
[M]- 126.02980 128.3
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