CID 5273622

3155-53-1

Structural Information

Molecular Formula
C15H14O5
SMILES
COC1=CC(=O)OC(=C1)CCC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-8H,2,4,9H2,1H3
InChIKey
BYHVZDRLSCCTND-UHFFFAOYSA-N
Compound name
6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

8
Patents

274.08414 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09142 158.2
[M+Na]+ 297.07336 167.8
[M-H]- 273.07686 168.4
[M+NH4]+ 292.11796 173.4
[M+K]+ 313.04730 168.5
[M+H-H2O]+ 257.08140 152.0
[M+HCOO]- 319.08234 179.7
[M+CH3COO]- 333.09799 196.8
[M+Na-2H]- 295.05881 165.3
[M]+ 274.08359 165.3
[M]- 274.08469 165.3
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