CID 93137

30431-54-0

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

14
References

400
Patents

673.9602 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.96748 223.4
[M+Na]+ 696.94942 229.6
[M-H]- 672.95292 223.9
[M+NH4]+ 691.99402 226.3
[M+K]+ 712.92336 227.6
[M+H-H2O]+ 656.95746 220.3
[M+HCOO]- 718.95840 213.4
[M+CH3COO]- 732.97405 259.2
[M+Na-2H]- 694.93487 213.3
[M]+ 673.95965 234.0
[M]- 673.96075 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