CID 86374

Allixin

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

CCCCCC1=C(C(=O)C(=C(O1)C)OC)O

InChI

InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3

InChIKey

OHRPDNHRQKOLGN-UHFFFAOYSA-N

Compound name

5-hydroxy-3-methoxy-2-methyl-6-pentylpyran-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 114
Patents: 226.12051 Da
Monoisotopic Mass: 2.8
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]+	227.127786	148.0
[M+Na]+	249.109728	157.6
[M-H]-	225.113234	151.9
[M+NH4]+	244.154333	165.3
[M+K]+	265.083668	156.7
[M+H-H2O]+	209.117770	142.3
[M+HCOO]-	271.118711	170.3
[M+CH3COO]-	285.134361	189.9
[M+Na-2H]-	247.095176	152.5
[M]+	226.11996142	154.5
[M]-	226.12105858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe