CID 4459026

Bis(2,4,5-trichlorophenyl) oxalate

Structural Information

Molecular Formula
C14H4Cl6O4
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=CC(=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C14H4Cl6O4/c15-5-1-9(19)11(3-7(5)17)23-13(21)14(22)24-12-4-8(18)6(16)2-10(12)20/h1-4H
InChIKey
PWZYGWAQEWLCJF-UHFFFAOYSA-N
Compound name
bis(2,4,5-trichlorophenyl) oxalate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

445.82407 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.83135 195.1
[M+Na]+ 468.81329 209.0
[M+NH4]+ 463.85789 200.7
[M+K]+ 484.78723 200.6
[M-H]- 444.81679 195.6
[M+Na-2H]- 466.79874 199.1
[M]+ 445.82352 198.6
[M]- 445.82462 198.6
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