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
3
Annotation Hits

3
References

398
Patents

193.88597 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.893246 128.9
[M+Na]+ 216.875188 137.3
[M-H]- 192.878694 126.6
[M+NH4]+ 211.919793 148.5
[M+K]+ 232.849128 133.3
[M+H-H2O]+ 176.883230 128.4
[M+HCOO]- 238.884171 130.8
[M+CH3COO]- 252.899821 183.3
[M+Na-2H]- 214.860636 130.7
[M]+ 193.88542142 129.4
[M]- 193.88651858 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