CID 13436203

Sinapyl acetate

Structural Information

Molecular Formula

C₁₃H₁₆O₅

SMILES

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

InChI

InChI=1S/C13H16O5/c1-9(14)18-6-4-5-10-7-11(16-2)13(15)12(8-10)17-3/h4-5,7-8,15H,6H2,1-3H3/b5-4+

InChIKey

JMBAYAOTPDVMAE-SNAWJCMRSA-N

Compound name

[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 15
Patents: 252.09978 Da
Monoisotopic Mass: 1.8
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]+	253.107056	154.0
[M+Na]+	275.088998	162.2
[M-H]-	251.092504	156.7
[M+NH4]+	270.133603	171.0
[M+K]+	291.062938	160.6
[M+H-H2O]+	235.097040	147.9
[M+HCOO]-	297.097981	176.3
[M+CH3COO]-	311.113631	192.4
[M+Na-2H]-	273.074446	156.5
[M]+	252.09923142	159.8
[M]-	252.10032858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe