CID 102515042

2-(2,4-dichloro-5-oxofuran-2-yl)propanoate

Structural Information

Molecular Formula
C7H6Cl2O4
SMILES
CC(C(=O)O)C1(C=C(C(=O)O1)Cl)Cl
InChI
InChI=1S/C7H6Cl2O4/c1-3(5(10)11)7(9)2-4(8)6(12)13-7/h2-3H,1H3,(H,10,11)
InChIKey
BPZDQHNUFMZFMW-UHFFFAOYSA-N
Compound name
2-(2,4-dichloro-5-oxofuran-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

223.96431 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.971586 137.5
[M+Na]+ 246.953528 147.9
[M-H]- 222.957034 140.8
[M+NH4]+ 241.998133 158.9
[M+K]+ 262.927468 145.1
[M+H-H2O]+ 206.961570 136.2
[M+HCOO]- 268.962511 149.3
[M+CH3COO]- 282.978161 181.8
[M+Na-2H]- 244.938976 140.9
[M]+ 223.96376142 141.7
[M]- 223.96485858 141.7
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.