CID 43584

Shell 52-rl-71

Structural Information

Molecular Formula
C11H6Cl6O2
SMILES
C12C(C3C4C(C1O3)O4)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C11H6Cl6O2/c12-7-8(13)10(15)2-1(9(7,14)11(10,16)17)3-5-6(19-5)4(2)18-3/h1-6H
InChIKey
QIOAVVHEKQUAKW-UHFFFAOYSA-N
Compound name
3,4,5,6,13,13-hexachloro-10,12-dioxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.84988 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.85716 184.5
[M+Na]+ 402.83910 195.8
[M-H]- 378.84260 182.7
[M+NH4]+ 397.88370 202.3
[M+K]+ 418.81304 191.1
[M+H-H2O]+ 362.84714 184.7
[M+HCOO]- 424.84808 170.1
[M+CH3COO]- 438.86373 190.5
[M+Na-2H]- 400.82455 180.5
[M]+ 379.84933 186.8
[M]- 379.85043 186.8
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.