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

5
Patents

246.1256 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 157.8
[M+Na]+ 269.11482 165.4
[M-H]- 245.11832 163.3
[M+NH4]+ 264.15942 175.7
[M+K]+ 285.08876 164.2
[M+H-H2O]+ 229.12286 152.4
[M+HCOO]- 291.12380 177.8
[M+CH3COO]- 305.13945 194.2
[M+Na-2H]- 267.10027 161.7
[M]+ 246.12505 162.2
[M]- 246.12615 162.2
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