CID 16205865

4-allyl-2-methoxyphenyl heptanoate

Structural Information

Molecular Formula
C17H24O3
SMILES
CCCCCCC(=O)OC1=C(C=C(C=C1)CC=C)OC
InChI
InChI=1S/C17H24O3/c1-4-6-7-8-10-17(18)20-15-12-11-14(9-5-2)13-16(15)19-3/h5,11-13H,2,4,6-10H2,1,3H3
InChIKey
SSZHJUHMUSGBLF-UHFFFAOYSA-N
Compound name
(2-methoxy-4-prop-2-enylphenyl) heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.17255 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 166.9
[M+Na]+ 299.16177 173.1
[M-H]- 275.16527 169.9
[M+NH4]+ 294.20637 183.5
[M+K]+ 315.13571 170.1
[M+H-H2O]+ 259.16981 160.0
[M+HCOO]- 321.17075 188.9
[M+CH3COO]- 335.18640 202.2
[M+Na-2H]- 297.14722 168.3
[M]+ 276.17200 172.8
[M]- 276.17310 172.8
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

No patent data available for this compound.