CID 28188

1,1,1,3-tetrachloroacetone

Structural Information

Molecular Formula
C3H2Cl4O
SMILES
C(C(=O)C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C3H2Cl4O/c4-1-2(8)3(5,6)7/h1H2
InChIKey
MSZQBKOLHPDFFD-UHFFFAOYSA-N
Compound name
1,1,1,3-tetrachloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

193.88597 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.89325 131.9
[M+Na]+ 216.87519 141.1
[M-H]- 192.87869 129.8
[M+NH4]+ 211.91979 151.7
[M+K]+ 232.84913 136.7
[M+H-H2O]+ 176.88323 131.3
[M+HCOO]- 238.88417 133.9
[M+CH3COO]- 252.89982 181.3
[M+Na-2H]- 214.86064 136.1
[M]+ 193.88542 132.6
[M]- 193.88652 132.6
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