CID 3035142

26501-80-4

Structural Information

Molecular Formula
C9H6Cl6O2
SMILES
C1C2C(C(O1)Cl)C3(C(C(=O)C2(C3(Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H6Cl6O2/c10-4-5(16)7(12)2-1-17-6(11)3(2)8(4,13)9(7,14)15/h2-4,6H,1H2
InChIKey
CRAAWZGPLRCSTQ-UHFFFAOYSA-N
Compound name
1,3,7,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]decan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.84988 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.857156 180.7
[M+Na]+ 378.839098 191.0
[M-H]- 354.842604 178.3
[M+NH4]+ 373.883703 202.2
[M+K]+ 394.813038 185.4
[M+H-H2O]+ 338.847140 180.8
[M+HCOO]- 400.848081 169.4
[M+CH3COO]- 414.863731 187.5
[M+Na-2H]- 376.824546 177.1
[M]+ 355.84933142 177.5
[M]- 355.85042858 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.