CID 7136

Eugenol acetate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC(=O)OC1=C(C=C(C=C1)CC=C)OC

InChI

InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3

InChIKey

SCCDQYPEOIRVGX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 30
References: 5569
Patents: 206.0943 Da
Monoisotopic Mass: 2.3
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]+	207.101576	143.4
[M+Na]+	229.083518	151.7
[M-H]-	205.087024	147.4
[M+NH4]+	224.128123	162.8
[M+K]+	245.057458	150.1
[M+H-H2O]+	189.091560	137.5
[M+HCOO]-	251.092501	167.1
[M+CH3COO]-	265.108151	187.2
[M+Na-2H]-	227.068966	147.5
[M]+	206.09375142	147.5
[M]-	206.09484858	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe