CID 13514

1,1,1-trichloroacetone

Structural Information

Molecular Formula
C3H3Cl3O
SMILES
CC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3
InChIKey
SMZHKGXSEAGRTI-UHFFFAOYSA-N
Compound name
1,1,1-trichloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

24
References

1365
Patents

159.92494 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.93222 123.9
[M+Na]+ 182.91416 133.8
[M-H]- 158.91766 123.4
[M+NH4]+ 177.95876 145.9
[M+K]+ 198.88810 130.0
[M+H-H2O]+ 142.92220 123.1
[M+HCOO]- 204.92314 131.6
[M+CH3COO]- 218.93879 174.6
[M+Na-2H]- 180.89961 129.7
[M]+ 159.92439 125.9
[M]- 159.92549 125.9
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

No patent data available for this compound.