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]+ 278.87801 139.6
[M+Na]+ 300.85995 146.7
[M-H]- 276.86345 135.7
[M+NH4]+ 295.90455 155.0
[M+K]+ 316.83389 141.7
[M+H-H2O]+ 260.86799 140.5
[M+HCOO]- 322.86893 137.6
[M+CH3COO]- 336.88458 191.1
[M+Na-2H]- 298.84540 136.8
[M]+ 277.87018 139.0
[M]- 277.87128 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.