CID 221178

Dibutyl chlorendate

Structural Information

Molecular Formula
C17H20Cl6O4
SMILES
CCCCOC(=O)C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OCCCC
InChI
InChI=1S/C17H20Cl6O4/c1-3-5-7-26-13(24)9-10(14(25)27-8-6-4-2)16(21)12(19)11(18)15(9,20)17(16,22)23/h9-10H,3-8H2,1-2H3
InChIKey
UJAHPBDUQZFDLA-UHFFFAOYSA-N
Compound name
dibutyl 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
Patents

497.94928 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.95656 200.7
[M+Na]+ 520.93850 208.9
[M-H]- 496.94200 197.6
[M+NH4]+ 515.98310 217.4
[M+K]+ 536.91244 203.1
[M+H-H2O]+ 480.94654 201.9
[M+HCOO]- 542.94748 190.1
[M+CH3COO]- 556.96313 232.0
[M+Na-2H]- 518.92395 195.3
[M]+ 497.94873 203.9
[M]- 497.94983 203.9
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