CID 8303

Hexachloroacetone

Structural Information

Molecular Formula
C3Cl6O
SMILES
C(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9
InChIKey
DOJXGHGHTWFZHK-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexachloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8
References

10192
Patents

261.80804 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.81532 153.2
[M+Na]+ 284.79726 160.1
[M-H]- 260.80076 147.5
[M+NH4]+ 279.84186 167.8
[M+K]+ 300.77120 156.4
[M+H-H2O]+ 244.80530 152.5
[M+HCOO]- 306.80624 143.0
[M+CH3COO]- 320.82189 195.5
[M+Na-2H]- 282.78271 153.4
[M]+ 261.80749 148.5
[M]- 261.80859 148.5
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