CID 9543018

6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2z,4z,7-trienoate

Structural Information

Molecular Formula
C14H8Cl4O4
SMILES
C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)/C=C\C(=C(/C(=O)O)\O)\Cl)Cl
InChI
InChI=1S/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/b6-5-,12-9-
InChIKey
UTGDEXKGRFRGPM-ZGCJARKRSA-N
Compound name
(2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.91766 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.92494 166.4
[M+Na]+ 402.90688 172.7
[M-H]- 378.91038 164.9
[M+NH4]+ 397.95148 178.0
[M+K]+ 418.88082 165.7
[M+H-H2O]+ 362.91492 165.3
[M+HCOO]- 424.91586 163.5
[M+CH3COO]- 438.93151 208.5
[M+Na-2H]- 400.89233 161.7
[M]+ 379.91711 167.0
[M]- 379.91821 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.