CID 16729375

Illicinole

Structural Information

Molecular Formula

C₁₅H₁₈O₃

SMILES

CC(=CCOC1=CC2=C(C=C1CC=C)OCO2)C

InChI

InChI=1S/C15H18O3/c1-4-5-12-8-14-15(18-10-17-14)9-13(12)16-7-6-11(2)3/h4,6,8-9H,1,5,7,10H2,2-3H3

InChIKey

ZVLUSCHAEWICMZ-UHFFFAOYSA-N

Compound name

5-(3-methylbut-2-enoxy)-6-prop-2-enyl-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 246.1256 Da
Monoisotopic Mass: 4.3
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]+	247.132876	157.8
[M+Na]+	269.114818	165.4
[M-H]-	245.118324	163.3
[M+NH4]+	264.159423	175.7
[M+K]+	285.088758	164.2
[M+H-H2O]+	229.122860	152.4
[M+HCOO]-	291.123801	177.8
[M+CH3COO]-	305.139451	194.2
[M+Na-2H]-	267.100266	161.7
[M]+	246.12505142	162.2
[M]-	246.12614858	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe