CID 510642

2-furanbutanoic acid, 5-(3,5-dichlorophenyl)-a,g-dioxo-

Structural Information

Molecular Formula
C14H8Cl2O5
SMILES
C1=C(OC(=C1)C(=O)CC(=O)C(=O)O)C2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C14H8Cl2O5/c15-8-3-7(4-9(16)5-8)12-1-2-13(21-12)10(17)6-11(18)14(19)20/h1-5H,6H2,(H,19,20)
InChIKey
VZVGIIKQPPACAT-UHFFFAOYSA-N
Compound name
4-[5-(3,5-dichlorophenyl)furan-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.97488 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.98216 165.7
[M+Na]+ 348.96410 175.3
[M-H]- 324.96760 172.2
[M+NH4]+ 344.00870 180.8
[M+K]+ 364.93804 171.1
[M+H-H2O]+ 308.97214 161.3
[M+HCOO]- 370.97308 177.5
[M+CH3COO]- 384.98873 201.7
[M+Na-2H]- 346.94955 165.3
[M]+ 325.97433 172.3
[M]- 325.97543 172.3
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.