CID 5280635

2,4-dichloro-cis,cis-muconic acid

Structural Information

Molecular Formula
C6H4Cl2O4
SMILES
C(=C(\C=C(/C(=O)O)\Cl)/Cl)\C(=O)O
InChI
InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2+,4-1+
InChIKey
FHXOPKKNGKBBKG-DXLKSGPOSA-N
Compound name
(2E,4E)-2,4-dichlorohexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

1
Patents

209.94867 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.955946 134.0
[M+Na]+ 232.937888 142.0
[M-H]- 208.941394 131.7
[M+NH4]+ 227.982493 152.5
[M+K]+ 248.911828 137.5
[M+H-H2O]+ 192.945930 132.5
[M+HCOO]- 254.946871 143.7
[M+CH3COO]- 268.962521 177.3
[M+Na-2H]- 230.923336 134.7
[M]+ 209.94812142 134.8
[M]- 209.94921858 134.8
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