CID 9543117

6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2z,4z-dienoate

Structural Information

Molecular Formula
C14H9Cl5O4
SMILES
C1=CC(=CC=C1C(C(=O)/C=C\C(=C(/C(=O)O)\O)\Cl)C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,11,21H,(H,22,23)/b6-5-,12-9-
InChIKey
HXBWHTRCTIAYBX-ZGCJARKRSA-N
Compound name
(2Z,4Z)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.89435 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.90163 172.9
[M+Na]+ 438.88357 178.7
[M-H]- 414.88707 170.1
[M+NH4]+ 433.92817 182.9
[M+K]+ 454.85751 172.6
[M+H-H2O]+ 398.89161 172.3
[M+HCOO]- 460.89255 164.2
[M+CH3COO]- 474.90820 214.0
[M+Na-2H]- 436.86902 168.9
[M]+ 415.89380 172.6
[M]- 415.89490 172.6
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.