CID 52646

73839-65-3

Structural Information

Molecular Formula
C13H12O5
SMILES
CC(=O)C1=C(COC1=O)C2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3
InChIKey
ULTWKORORDEMCL-UHFFFAOYSA-N
Compound name
4-acetyl-3-(4-hydroxy-3-methoxyphenyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

248.06847 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.075746 150.5
[M+Na]+ 271.057688 159.7
[M-H]- 247.061194 157.7
[M+NH4]+ 266.102293 167.9
[M+K]+ 287.031628 158.7
[M+H-H2O]+ 231.065730 144.9
[M+HCOO]- 293.066671 172.6
[M+CH3COO]- 307.082321 191.2
[M+Na-2H]- 269.043136 152.5
[M]+ 248.06792142 154.2
[M]- 248.06901858 154.2
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

patents stripe