CID 15673

Pentachloroacetone

Structural Information

Molecular Formula
C3HCl5O
SMILES
C(C(=O)C(Cl)(Cl)Cl)(Cl)Cl
InChI
InChI=1S/C3HCl5O/c4-2(5)1(9)3(6,7)8/h2H
InChIKey
RVSIFWBAGVMQKT-UHFFFAOYSA-N
Compound name
1,1,1,3,3-pentachloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

171
Patents

227.847 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.85428 139.5
[M+Na]+ 250.83622 147.4
[M-H]- 226.83972 135.6
[M+NH4]+ 245.88082 156.8
[M+K]+ 266.81016 143.3
[M+H-H2O]+ 210.84426 139.2
[M+HCOO]- 272.84520 135.2
[M+CH3COO]- 286.86085 189.1
[M+Na-2H]- 248.82167 140.8
[M]+ 227.84645 137.8
[M]- 227.84755 137.8
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