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

13
Patents

248.06847 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07575 150.5
[M+Na]+ 271.05769 159.7
[M-H]- 247.06119 157.7
[M+NH4]+ 266.10229 167.9
[M+K]+ 287.03163 158.7
[M+H-H2O]+ 231.06573 144.9
[M+HCOO]- 293.06667 172.6
[M+CH3COO]- 307.08232 191.2
[M+Na-2H]- 269.04314 152.5
[M]+ 248.06792 154.2
[M]- 248.06902 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