CID 5352490

Cinnamyl heptanoate

Structural Information

Molecular Formula
C16H22O2
SMILES
CCCCCCC(=O)OC/C=C/C1=CC=CC=C1
InChI
InChI=1S/C16H22O2/c1-2-3-4-8-13-16(17)18-14-9-12-15-10-6-5-7-11-15/h5-7,9-12H,2-4,8,13-14H2,1H3/b12-9+
InChIKey
HVSYFKKRNSYXHZ-FMIVXFBMSA-N
Compound name
[(E)-3-phenylprop-2-enyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

246.16199 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.169266 161.1
[M+Na]+ 269.151208 165.9
[M-H]- 245.154714 163.5
[M+NH4]+ 264.195813 178.3
[M+K]+ 285.125148 162.6
[M+H-H2O]+ 229.159250 154.1
[M+HCOO]- 291.160191 183.2
[M+CH3COO]- 305.175841 194.2
[M+Na-2H]- 267.136656 164.2
[M]+ 246.16144142 164.2
[M]- 246.16253858 164.2
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

patents stripe