CID 876160

Isoeugenyl acetate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+

InChIKey

IUSBVFZKQJGVEP-SNAWJCMRSA-N

Compound name

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 13
References: 2305
Patents: 206.0943 Da
Monoisotopic Mass: 2.4
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]+	207.10158	143.6
[M+Na]+	229.08352	152.0
[M-H]-	205.08702	147.6
[M+NH4]+	224.12812	163.1
[M+K]+	245.05746	150.4
[M+H-H2O]+	189.09156	137.8
[M+HCOO]-	251.09250	167.4
[M+CH3COO]-	265.10815	186.5
[M+Na-2H]-	227.06897	147.7
[M]+	206.09375	147.6
[M]-	206.09485	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe