CID 111373

Bis(diethylene glycol) chlorendate

Structural Information

Molecular Formula
C17H20Cl6O8
SMILES
C(COCCOC(=O)C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OCCOCCO)O
InChI
InChI=1S/C17H20Cl6O8/c18-11-12(19)16(21)10(14(27)31-8-6-29-4-2-25)9(15(11,20)17(16,22)23)13(26)30-7-5-28-3-1-24/h9-10,24-25H,1-8H2
InChIKey
KLOLGGOJHRWANR-UHFFFAOYSA-N
Compound name
bis[2-(2-hydroxyethoxy)ethyl] 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

2
Patents

561.92896 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.93624 198.2
[M+Na]+ 584.91818 205.2
[M-H]- 560.92168 193.8
[M+NH4]+ 579.96278 211.8
[M+K]+ 600.89212 201.3
[M+H-H2O]+ 544.92622 201.6
[M+HCOO]- 606.92716 186.7
[M+CH3COO]- 620.94281 234.8
[M+Na-2H]- 582.90363 195.1
[M]+ 561.92841 204.1
[M]- 561.92951 204.1
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