CID 160567

Bis(2,4,6-trichlorophenyl) oxalate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

34
References

1105
Patents

445.82407 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.831346 181.8
[M+Na]+ 468.813288 191.2
[M-H]- 444.816794 181.9
[M+NH4]+ 463.857893 191.5
[M+K]+ 484.787228 187.8
[M+H-H2O]+ 428.821330 179.0
[M+HCOO]- 490.822271 174.2
[M+CH3COO]- 504.837921 223.9
[M+Na-2H]- 466.798736 177.3
[M]+ 445.82352142 184.6
[M]- 445.82461858 184.6
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