CID 44123363

2-chloro-3-methyl-maleylacetate

Structural Information

Molecular Formula
C7H7ClO5
SMILES
C/C(=C(/C(=O)O)\Cl)/C(=O)CC(=O)O
InChI
InChI=1S/C7H7ClO5/c1-3(6(8)7(12)13)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/b6-3+
InChIKey
DIVQZDMOIKAXFC-ZZXKWVIFSA-N
Compound name
(E)-2-chloro-3-methyl-4-oxohex-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

205.9982 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.005476 136.2
[M+Na]+ 228.987418 143.0
[M-H]- 204.990924 134.1
[M+NH4]+ 224.032023 154.2
[M+K]+ 244.961358 141.0
[M+H-H2O]+ 188.995460 133.3
[M+HCOO]- 250.996401 149.6
[M+CH3COO]- 265.012051 179.3
[M+Na-2H]- 226.972866 135.6
[M]+ 205.99765142 137.3
[M]- 205.99874858 137.3
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.