CID 62362

Eugenyl benzoate

Structural Information

Molecular Formula

C₁₇H₁₆O₃

SMILES

COC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3

InChIKey

ZOGNBLKDKPCKGB-UHFFFAOYSA-N

Compound name

(2-methoxy-4-prop-2-enylphenyl) benzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 12
References: 231
Patents: 268.10995 Da
Monoisotopic Mass: 4.4
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]+	269.117226	160.9
[M+Na]+	291.099168	168.3
[M-H]-	267.102674	167.7
[M+NH4]+	286.143773	177.2
[M+K]+	307.073108	164.8
[M+H-H2O]+	251.107210	153.1
[M+HCOO]-	313.108151	184.4
[M+CH3COO]-	327.123801	197.9
[M+Na-2H]-	289.084616	164.8
[M]+	268.10940142	164.0
[M]-	268.11049858	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe