CID 5899068

Kava kava

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: 456
Patents: 274.08414 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.09142	159.1
[M+Na]+	297.07336	167.1
[M-H]-	273.07686	168.6
[M+NH4]+	292.11796	174.1
[M+K]+	313.04730	167.5
[M+H-H2O]+	257.08140	153.2
[M+HCOO]-	319.08234	178.0
[M+CH3COO]-	333.09799	196.1
[M+Na-2H]-	295.05881	164.5
[M]+	274.08359	162.6
[M]-	274.08469	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe