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]+ 176.99492 130.7
[M+Na]+ 198.97686 139.5
[M-H]- 174.98036 134.0
[M+NH4]+ 194.02146 151.3
[M+K]+ 214.95080 138.3
[M+H-H2O]+ 158.98490 127.2
[M+HCOO]- 220.98584 147.8
[M+CH3COO]- 235.00149 173.2
[M+Na-2H]- 196.96231 134.3
[M]+ 175.98709 132.9
[M]- 175.98819 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.