CID 44123548

2,3-dichloro-5-methyl-muconate

Structural Information

Molecular Formula
C7H6Cl2O4
SMILES
C/C(=C/C(=C(\C(=O)O)/Cl)/Cl)/C(=O)O
InChI
InChI=1S/C7H6Cl2O4/c1-3(6(10)11)2-4(8)5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/b3-2-,5-4-
InChIKey
CSFMAYVOTFCDTC-LDIADDGTSA-N
Compound name
(2Z,4Z)-2,3-dichloro-5-methylhexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

223.96431 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.97159 137.6
[M+Na]+ 246.95353 145.0
[M-H]- 222.95703 135.2
[M+NH4]+ 241.99813 155.5
[M+K]+ 262.92747 140.7
[M+H-H2O]+ 206.96157 136.2
[M+HCOO]- 268.96251 146.1
[M+CH3COO]- 282.97816 181.3
[M+Na-2H]- 244.93898 136.6
[M]+ 223.96376 138.3
[M]- 223.96486 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.