CID 95590

Chlorendic acid, diallyl ester

Structural Information

Molecular Formula
C15H12Cl6O4
SMILES
C=CCOC(=O)C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OCC=C
InChI
InChI=1S/C15H12Cl6O4/c1-3-5-24-11(22)7-8(12(23)25-6-4-2)14(19)10(17)9(16)13(7,18)15(14,20)21/h3-4,7-8H,1-2,5-6H2
InChIKey
CJKWEXMFQPNNTL-UHFFFAOYSA-N
Compound name
bis(prop-2-enyl) 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1341
Patents

465.8867 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.89398 193.0
[M+Na]+ 488.87592 202.3
[M-H]- 464.87942 190.2
[M+NH4]+ 483.92052 210.5
[M+K]+ 504.84986 195.8
[M+H-H2O]+ 448.88396 194.6
[M+HCOO]- 510.88490 183.1
[M+CH3COO]- 524.90055 226.3
[M+Na-2H]- 486.86137 188.2
[M]+ 465.88615 194.4
[M]- 465.88725 194.4
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

patents stripe