CID 3018575

75203-51-9

Structural Information

Molecular Formula
C26H24Cl6O8
SMILES
CCCCCOC(=O)C1=C(C(=C(C=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=CC(=C2Cl)Cl)Cl)C(=O)OCCCCC
InChI
InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-13(27)11-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)12-16(30)20(22)32)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKey
PURKHUDOTFUVNG-UHFFFAOYSA-N
Compound name
bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

140
Patents

673.9602 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.967476 223.4
[M+Na]+ 696.949418 229.6
[M-H]- 672.952924 223.9
[M+NH4]+ 691.994023 226.3
[M+K]+ 712.923358 227.6
[M+H-H2O]+ 656.957460 220.3
[M+HCOO]- 718.958401 213.4
[M+CH3COO]- 732.974051 259.2
[M+Na-2H]- 694.934866 213.3
[M]+ 673.95965142 234.0
[M]- 673.96074858 234.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe