CID 9543100

Tetrachloro-cis,cis-muconic acid

Structural Information

Molecular Formula
C6H2Cl4O4
SMILES
C(=C(\Cl)/C(=O)O)(\Cl)/C(=C(/Cl)\C(=O)O)/Cl
InChI
InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1-,4-2-
InChIKey
OPEJMVTXTHBTBS-CCAGOZQPSA-N
Compound name
(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

277.87073 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.878006 139.6
[M+Na]+ 300.859948 146.7
[M-H]- 276.863454 135.7
[M+NH4]+ 295.904553 155.0
[M+K]+ 316.833888 141.7
[M+H-H2O]+ 260.867990 140.5
[M+HCOO]- 322.868931 137.6
[M+CH3COO]- 336.884581 191.1
[M+Na-2H]- 298.845396 136.8
[M]+ 277.87018142 139.0
[M]- 277.87127858 139.0
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.