CID 14589006

Isopentyl ferulate

Structural Information

Molecular Formula
C15H20O4
SMILES
CC(C)CCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C15H20O4/c1-11(2)8-9-19-15(17)7-5-12-4-6-13(16)14(10-12)18-3/h4-7,10-11,16H,8-9H2,1-3H3/b7-5+
InChIKey
WGEDSHUTZBELKN-FNORWQNLSA-N
Compound name
3-methylbutyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

264.13617 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 161.5
[M+Na]+ 287.12539 167.8
[M-H]- 263.12889 163.6
[M+NH4]+ 282.16999 177.7
[M+K]+ 303.09933 165.6
[M+H-H2O]+ 247.13343 155.1
[M+HCOO]- 309.13437 181.9
[M+CH3COO]- 323.15002 195.9
[M+Na-2H]- 285.11084 162.2
[M]+ 264.13562 165.5
[M]- 264.13672 165.5
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