CID 60163897

Isononyl ferulate

Structural Information

Molecular Formula
C19H28O4
SMILES
CC(C)CCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C19H28O4/c1-15(2)8-6-4-5-7-13-23-19(21)12-10-16-9-11-17(20)18(14-16)22-3/h9-12,14-15,20H,4-8,13H2,1-3H3/b12-10+
InChIKey
XHUWERFTVRJXAL-ZRDIBKRKSA-N
Compound name
7-methyloctyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

28
Patents

320.19876 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 180.1
[M+Na]+ 343.18798 184.6
[M-H]- 319.19148 181.3
[M+NH4]+ 338.23258 194.0
[M+K]+ 359.16192 181.4
[M+H-H2O]+ 303.19602 172.9
[M+HCOO]- 365.19696 199.1
[M+CH3COO]- 379.21261 207.8
[M+Na-2H]- 341.17343 178.6
[M]+ 320.19821 185.5
[M]- 320.19931 185.5
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