CID 109205

68186-72-1

Structural Information

Molecular Formula
C15H16Cl6O4
SMILES
CCCCCCOC(=O)C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C15H16Cl6O4/c1-2-3-4-5-6-25-12(24)8-7(11(22)23)13(18)9(16)10(17)14(8,19)15(13,20)21/h7-8H,2-6H2,1H3,(H,22,23)
InChIKey
LPEOUEDVYKKKMC-UHFFFAOYSA-N
Compound name
1,4,5,6,7,7-hexachloro-3-hexoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

469.91797 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.925246 191.9
[M+Na]+ 492.907188 200.4
[M-H]- 468.910694 187.9
[M+NH4]+ 487.951793 208.8
[M+K]+ 508.881128 194.3
[M+H-H2O]+ 452.915230 193.9
[M+HCOO]- 514.916171 180.6
[M+CH3COO]- 528.931821 226.1
[M+Na-2H]- 490.892636 187.1
[M]+ 469.91742142 193.2
[M]- 469.91851858 193.2
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.