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

1083
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 126.9
[M+Na]+ 182.91416 139.3
[M+NH4]+ 177.95876 135.5
[M+K]+ 198.88810 133.4
[M-H]- 158.91766 125.6
[M+Na-2H]- 180.89961 131.7
[M]+ 159.92439 129.1
[M]- 159.92549 129.1
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