CID 6449834

5-chloromaleylacetate

Structural Information

Molecular Formula
C6H5ClO5
SMILES
C(=C\C(=O)O)\C(=O)C(C(=O)O)Cl
InChI
InChI=1S/C6H5ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h1-2,5H,(H,9,10)(H,11,12)/b2-1-
InChIKey
SCSZJXOTAAUHEL-UPHRSURJSA-N
Compound name
(Z)-5-chloro-4-oxohex-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

191.98254 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.989816 132.2
[M+Na]+ 214.971758 139.6
[M-H]- 190.975264 130.2
[M+NH4]+ 210.016363 150.8
[M+K]+ 230.945698 137.3
[M+H-H2O]+ 174.979800 129.4
[M+HCOO]- 236.980741 146.8
[M+CH3COO]- 250.996391 175.3
[M+Na-2H]- 212.957206 133.4
[M]+ 191.98199142 133.5
[M]- 191.98308858 133.5
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

patents stripe