CID 9543299

2-chloro-5-methylmaleylacetate

Structural Information

Molecular Formula
C7H7ClO5
SMILES
CC(C(=O)/C=C(\C(=O)O)/Cl)C(=O)O
InChI
InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/b4-2+
InChIKey
KECVAQLNZFMLLN-DUXPYHPUSA-N
Compound name
(E)-2-chloro-5-methyl-4-oxohex-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

205.9982 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.00548 139.4
[M+Na]+ 228.98742 146.5
[M+NH4]+ 224.03202 143.5
[M+K]+ 244.96136 145.7
[M-H]- 204.99092 134.2
[M+Na-2H]- 226.97287 138.7
[M]+ 205.99765 138.5
[M]- 205.99875 138.5
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

No patent data available for this compound.