CID 95591

Bis(2-ethylhexyl)chlorendate

Structural Information

Molecular Formula
C25H36Cl6O4
SMILES
CCCCC(CC)COC(=O)C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C25H36Cl6O4/c1-5-9-11-15(7-3)13-34-21(32)17-18(22(33)35-14-16(8-4)12-10-6-2)24(29)20(27)19(26)23(17,28)25(24,30)31/h15-18H,5-14H2,1-4H3
InChIKey
ONIHOIFWLALAQH-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) 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

14
Patents

610.07446 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.08174 226.3
[M+Na]+ 633.06368 231.5
[M-H]- 609.06718 222.5
[M+NH4]+ 628.10828 239.4
[M+K]+ 649.03762 225.2
[M+H-H2O]+ 593.07172 227.5
[M+HCOO]- 655.07266 212.5
[M+CH3COO]- 669.08831 251.0
[M+Na-2H]- 631.04913 216.5
[M]+ 610.07391 231.5
[M]- 610.07501 231.5
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

patents stripe