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

1295
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

literature stripe

Patent stripe

patents stripe