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

363
Patents

140.0449 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.052176 122.5
[M+Na]+ 163.034118 130.7
[M-H]- 139.037624 119.4
[M+NH4]+ 158.078723 144.2
[M+K]+ 179.008058 130.7
[M+H-H2O]+ 123.042160 116.4
[M+HCOO]- 185.043101 140.5
[M+CH3COO]- 199.058751 174.9
[M+Na-2H]- 161.019566 126.7
[M]+ 140.04435142 118.6
[M]- 140.04544858 118.6
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