CID 510643

Bdbm50174469

Structural Information

Molecular Formula
C14H8ClFO5
SMILES
C1=CC(=C(C=C1C2=CC=C(O2)C(=O)CC(=O)C(=O)O)Cl)F
InChI
InChI=1S/C14H8ClFO5/c15-8-5-7(1-2-9(8)16)12-3-4-13(21-12)10(17)6-11(18)14(19)20/h1-5H,6H2,(H,19,20)
InChIKey
BWNYUMOUXVBUJH-UHFFFAOYSA-N
Compound name
4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.00443 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.01171 162.3
[M+Na]+ 332.99365 171.6
[M-H]- 308.99715 168.0
[M+NH4]+ 328.03825 177.5
[M+K]+ 348.96759 168.4
[M+H-H2O]+ 293.00169 156.2
[M+HCOO]- 355.00263 178.1
[M+CH3COO]- 369.01828 200.0
[M+Na-2H]- 330.97910 162.0
[M]+ 310.00388 166.6
[M]- 310.00498 166.6
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.