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

365
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 122.5
[M+Na]+ 163.03412 130.7
[M-H]- 139.03762 119.4
[M+NH4]+ 158.07872 144.2
[M+K]+ 179.00806 130.7
[M+H-H2O]+ 123.04216 116.4
[M+HCOO]- 185.04310 140.5
[M+CH3COO]- 199.05875 174.9
[M+Na-2H]- 161.01957 126.7
[M]+ 140.04435 118.6
[M]- 140.04545 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