CID 12436

1,1,3,3-tetrachloroacetone

Structural Information

Molecular Formula
C3H2Cl4O
SMILES
C(C(=O)C(Cl)Cl)(Cl)Cl
InChI
InChI=1S/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3H
InChIKey
DJWVKJAGMVZYFP-UHFFFAOYSA-N
Compound name
1,1,3,3-tetrachloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

293
Patents

193.88597 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.89325 128.9
[M+Na]+ 216.87519 137.3
[M-H]- 192.87869 126.6
[M+NH4]+ 211.91979 148.5
[M+K]+ 232.84913 133.3
[M+H-H2O]+ 176.88323 128.4
[M+HCOO]- 238.88417 130.8
[M+CH3COO]- 252.89982 183.3
[M+Na-2H]- 214.86064 130.7
[M]+ 193.88542 129.4
[M]- 193.88652 129.4
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