CID 200386

Chlorendic acid, diethyl ester

Structural Information

Molecular Formula
C13H12Cl6O4
SMILES
CCOC(=O)C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OCC
InChI
InChI=1S/C13H12Cl6O4/c1-3-22-9(20)5-6(10(21)23-4-2)12(17)8(15)7(14)11(5,16)13(12,18)19/h5-6H,3-4H2,1-2H3
InChIKey
UNIMVSZDTWROSZ-UHFFFAOYSA-N
Compound name
diethyl 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.8867 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.89398 185.6
[M+Na]+ 464.87592 195.2
[M-H]- 440.87942 183.1
[M+NH4]+ 459.92052 204.1
[M+K]+ 480.84986 190.1
[M+H-H2O]+ 424.88396 187.5
[M+HCOO]- 486.88490 176.0
[M+CH3COO]- 500.90055 223.0
[M+Na-2H]- 462.86137 181.8
[M]+ 441.88615 187.7
[M]- 441.88725 187.7
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.