CID 128356

Wf 3681

Structural Information

Molecular Formula
C13H12O5
SMILES
C1=CC=C(C=C1)C2=C(C(=O)OC2CCC(=O)O)O
InChI
InChI=1S/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,14,15)
InChIKey
PPZVSYXNLXFYAD-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

18
Patents

248.06847 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07575 151.9
[M+Na]+ 271.05769 159.7
[M-H]- 247.06119 157.3
[M+NH4]+ 266.10229 168.2
[M+K]+ 287.03163 157.8
[M+H-H2O]+ 231.06573 146.1
[M+HCOO]- 293.06667 172.5
[M+CH3COO]- 307.08232 187.5
[M+Na-2H]- 269.04314 154.0
[M]+ 248.06792 153.3
[M]- 248.06902 153.3
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

patents stripe