CID 16729377

Schembl29208332

Structural Information

Molecular Formula
C15H18O3
SMILES
CC(=CCC1(C=C2C(=CC1=O)OCO2)CC=C)C
InChI
InChI=1S/C15H18O3/c1-4-6-15(7-5-11(2)3)9-13-12(8-14(15)16)17-10-18-13/h4-5,8-9H,1,6-7,10H2,2-3H3
InChIKey
ZZQLYNHTKZCGJL-UHFFFAOYSA-N
Compound name
6-(3-methylbut-2-enyl)-6-prop-2-enyl-1,3-benzodioxol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

246.1256 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 156.1
[M+Na]+ 269.11482 163.9
[M-H]- 245.11832 161.6
[M+NH4]+ 264.15942 175.9
[M+K]+ 285.08876 162.5
[M+H-H2O]+ 229.12286 151.6
[M+HCOO]- 291.12380 174.8
[M+CH3COO]- 305.13945 193.4
[M+Na-2H]- 267.10027 160.4
[M]+ 246.12505 158.7
[M]- 246.12615 158.7
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