CID 16729374

6-allyl-4-(3-methylbut-2-enyl)-1,3-benzodioxol-5-ol

Structural Information

Molecular Formula
C15H18O3
SMILES
CC(=CCC1=C(C(=CC2=C1OCO2)CC=C)O)C
InChI
InChI=1S/C15H18O3/c1-4-5-11-8-13-15(18-9-17-13)12(14(11)16)7-6-10(2)3/h4,6,8,16H,1,5,7,9H2,2-3H3
InChIKey
ZHPLUDNHMHNHNE-UHFFFAOYSA-N
Compound name
4-(3-methylbut-2-enyl)-6-prop-2-enyl-1,3-benzodioxol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

246.1256 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 158.1
[M+Na]+ 269.11482 166.1
[M-H]- 245.11832 162.6
[M+NH4]+ 264.15942 175.6
[M+K]+ 285.08876 164.0
[M+H-H2O]+ 229.12286 153.2
[M+HCOO]- 291.12380 176.4
[M+CH3COO]- 305.13945 193.0
[M+Na-2H]- 267.10027 160.8
[M]+ 246.12505 161.0
[M]- 246.12615 161.0
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