CID 6446383

D 724

Structural Information

Molecular Formula
C16H20O4
SMILES
CC(=O)OC(/C=C/C1=CC2=C(C=C1)OCO2)C(C)(C)C
InChI
InChI=1S/C16H20O4/c1-11(17)20-15(16(2,3)4)8-6-12-5-7-13-14(9-12)19-10-18-13/h5-9,15H,10H2,1-4H3/b8-6+
InChIKey
ZIMSYPRYEGYRFY-SOFGYWHQSA-N
Compound name
[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.13617 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14345 165.5
[M+Na]+ 299.12539 171.8
[M-H]- 275.12889 170.9
[M+NH4]+ 294.16999 182.0
[M+K]+ 315.09933 172.1
[M+H-H2O]+ 259.13343 160.5
[M+HCOO]- 321.13437 182.8
[M+CH3COO]- 335.15002 198.1
[M+Na-2H]- 297.11084 169.5
[M]+ 276.13562 170.0
[M]- 276.13672 170.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.