CID 238288

1,1,1-trifluorobutan-2-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1170
Patents

126.02925 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03653 118.1
[M+Na]+ 149.01847 126.9
[M-H]- 125.02197 115.1
[M+NH4]+ 144.06307 140.4
[M+K]+ 164.99241 126.7
[M+H-H2O]+ 109.02651 112.1
[M+HCOO]- 171.02745 137.3
[M+CH3COO]- 185.04310 171.0
[M+Na-2H]- 147.00392 124.1
[M]+ 126.02870 114.4
[M]- 126.02980 114.4
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