CID 6446384

Heptanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester

Structural Information

Molecular Formula
C21H30O4
SMILES
CCCCCCC(=O)OC(/C=C/C1=CC2=C(C=C1)OCO2)C(C)(C)C
InChI
InChI=1S/C21H30O4/c1-5-6-7-8-9-20(22)25-19(21(2,3)4)13-11-16-10-12-17-18(14-16)24-15-23-17/h10-14,19H,5-9,15H2,1-4H3/b13-11+
InChIKey
OTQWBSSYNOHBQV-ACCUITESSA-N
Compound name
[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-yl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 189.8
[M+Na]+ 369.203638 193.9
[M-H]- 345.207144 194.2
[M+NH4]+ 364.248243 203.3
[M+K]+ 385.177578 193.0
[M+H-H2O]+ 329.211680 183.8
[M+HCOO]- 391.212621 205.3
[M+CH3COO]- 405.228271 213.0
[M+Na-2H]- 367.189086 191.0
[M]+ 346.21387142 196.0
[M]- 346.21496858 196.0
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.