CID 5899068

Methysticin

Structural Information

Molecular Formula
C15H14O5
SMILES
COC1=CC(=O)OC(C1)/C=C/C2=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/h2-6,8,11H,7,9H2,1H3/b4-2+
InChIKey
GTEXBOVBADJOQH-DUXPYHPUSA-N
Compound name
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

40
References

416
Patents

274.08414 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09142 158.9
[M+Na]+ 297.07336 171.8
[M+NH4]+ 292.11796 166.5
[M+K]+ 313.04730 168.3
[M-H]- 273.07686 165.8
[M+Na-2H]- 295.05881 162.6
[M]+ 274.08359 162.7
[M]- 274.08469 162.7
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