CID 77756

Guaiacol butyrate

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CCCC(=O)OC1=CC=CC=C1OC

InChI

InChI=1S/C11H14O3/c1-3-6-11(12)14-10-8-5-4-7-9(10)13-2/h4-5,7-8H,3,6H2,1-2H3

InChIKey

ZPWOACJMDUYOJH-UHFFFAOYSA-N

Compound name

(2-methoxyphenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 90
Patents: 194.0943 Da
Monoisotopic Mass: 2.2
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]+	195.10158	141.8
[M+Na]+	217.08352	154.1
[M+NH4]+	212.12812	149.6
[M+K]+	233.05746	148.0
[M-H]-	193.08702	143.2
[M+Na-2H]-	215.06897	148.0
[M]+	194.09375	143.8
[M]-	194.09485	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe