CID 14320459

Trans-coumaryl acetate

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC(=O)OC/C=C/C1=CC=C(C=C1)O

InChI

InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+

InChIKey

UUEPXFWSBUIUAZ-NSCUHMNNSA-N

Compound name

[(E)-3-(4-hydroxyphenyl)prop-2-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 24
Patents: 192.07864 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.08592	141.8
[M+Na]+	215.06786	153.6
[M+NH4]+	210.11246	149.0
[M+K]+	231.04180	147.7
[M-H]-	191.07136	142.5
[M+Na-2H]-	213.05331	147.3
[M]+	192.07809	143.4
[M]-	192.07919	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe