CID 44146649

5-chloromuconolactone anion

Structural Information

Molecular Formula
C6H5ClO4
SMILES
C1=CC(=O)OC1C(C(=O)O)Cl
InChI
InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)
InChIKey
KGCZGOVWTWDEQD-UHFFFAOYSA-N
Compound name
2-chloro-2-(5-oxo-2H-furan-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

0
Patents

175.98764 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.994916 130.7
[M+Na]+ 198.976858 139.5
[M-H]- 174.980364 134.0
[M+NH4]+ 194.021463 151.3
[M+K]+ 214.950798 138.3
[M+H-H2O]+ 158.984900 127.2
[M+HCOO]- 220.985841 147.8
[M+CH3COO]- 235.001491 173.2
[M+Na-2H]- 196.962306 134.3
[M]+ 175.98709142 132.9
[M]- 175.98818858 132.9
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.