CID 487989

Chembl315097

Structural Information

Molecular Formula
C14H14O5
SMILES
CC(=O)OCC1C=C(C(=O)O1)C2=CC=C(C=C2)OC
InChI
InChI=1S/C14H14O5/c1-9(15)18-8-12-7-13(14(16)19-12)10-3-5-11(17-2)6-4-10/h3-7,12H,8H2,1-2H3
InChIKey
SSTWARBMYZGKQA-UHFFFAOYSA-N
Compound name
[4-(4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.08414 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09142 155.5
[M+Na]+ 285.07336 163.8
[M-H]- 261.07686 163.5
[M+NH4]+ 280.11796 172.8
[M+K]+ 301.04730 163.5
[M+H-H2O]+ 245.08140 149.2
[M+HCOO]- 307.08234 178.8
[M+CH3COO]- 321.09799 194.7
[M+Na-2H]- 283.05881 158.0
[M]+ 262.08359 160.9
[M]- 262.08469 160.9
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

No patent data available for this compound.