CID 123175

2879-60-9

Structural Information

Molecular Formula
C8Cl8O2
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C8Cl8O2/c9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16
InChIKey
WMUFBMFZOHGUPA-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) 2,2,2-trichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

407.74066 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.747936 188.5
[M+Na]+ 430.729878 193.9
[M-H]- 406.733384 180.7
[M+NH4]+ 425.774483 196.0
[M+K]+ 446.703818 192.9
[M+H-H2O]+ 390.737920 186.4
[M+HCOO]- 452.738861 170.5
[M+CH3COO]- 466.754511 221.6
[M+Na-2H]- 428.715326 180.8
[M]+ 407.74011142 180.6
[M]- 407.74120858 180.6
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