CID 238398

1,1,1-trifluoro-3-methylbutan-2-one

Structural Information

Molecular Formula
C5H7F3O
SMILES
CC(C)C(=O)C(F)(F)F
InChI
InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3
InChIKey
NLCCAFQWEKMQLM-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

215
Patents

140.0449 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.05218 133.6
[M+Na]+ 163.03412 140.6
[M+NH4]+ 158.07872 138.8
[M+K]+ 179.00806 137.1
[M-H]- 139.03762 128.0
[M+Na-2H]- 161.01957 134.8
[M]+ 140.04435 132.6
[M]- 140.04545 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe