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]+ 207.00548 136.2
[M+Na]+ 228.98742 143.0
[M-H]- 204.99092 134.1
[M+NH4]+ 224.03202 154.2
[M+K]+ 244.96136 141.0
[M+H-H2O]+ 188.99546 133.3
[M+HCOO]- 250.99640 149.6
[M+CH3COO]- 265.01205 179.3
[M+Na-2H]- 226.97287 135.6
[M]+ 205.99765 137.3
[M]- 205.99875 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.