CID 44123335

2,5-dichloro-3-methyl-muconate

Structural Information

Molecular Formula
C7H6Cl2O4
SMILES
C/C(=C(/C(=O)O)\Cl)/C=C(\C(=O)O)/Cl
InChI
InChI=1S/C7H6Cl2O4/c1-3(5(9)7(12)13)2-4(8)6(10)11/h2H,1H3,(H,10,11)(H,12,13)/b4-2+,5-3+
InChIKey
VZTAXNZJLYAMBI-ZUVMSYQZSA-N
Compound name
(2E,4E)-2,5-dichloro-3-methylhexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

223.96431 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.971586 137.6
[M+Na]+ 246.953528 145.0
[M-H]- 222.957034 135.2
[M+NH4]+ 241.998133 155.5
[M+K]+ 262.927468 140.7
[M+H-H2O]+ 206.961570 136.2
[M+HCOO]- 268.962511 146.1
[M+CH3COO]- 282.978161 181.3
[M+Na-2H]- 244.938976 136.6
[M]+ 223.96376142 138.3
[M]- 223.96485858 138.3
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.