CID 126961130

2-oxopent-5-chloro-3-enoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

191.98254 Da
Monoisotopic Mass

0.3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.