CID 13530

1,1,3-trichloroacetone

Structural Information

Molecular Formula
C3H3Cl3O
SMILES
C(C(=O)C(Cl)Cl)Cl
InChI
InChI=1S/C3H3Cl3O/c4-1-2(7)3(5)6/h3H,1H2
InChIKey
ZWILTCXCTVMANU-UHFFFAOYSA-N
Compound name
1,1,3-trichloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

940
Patents

159.92494 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.93222 122.9
[M+Na]+ 182.91416 132.2
[M-H]- 158.91766 122.0
[M+NH4]+ 177.95876 144.6
[M+K]+ 198.88810 128.4
[M+H-H2O]+ 142.92220 121.8
[M+HCOO]- 204.92314 131.2
[M+CH3COO]- 218.93879 175.9
[M+Na-2H]- 180.89961 127.1
[M]+ 159.92439 124.9
[M]- 159.92549 124.9
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