CID 348502

Guaiacol propionate

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CCC(=O)OC1=CC=CC=C1OC

InChI

InChI=1S/C10H12O3/c1-3-10(11)13-9-7-5-4-6-8(9)12-2/h4-7H,3H2,1-2H3

InChIKey

UYXMBPVOGLUKIV-UHFFFAOYSA-N

Compound name

(2-methoxyphenyl) propanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 214
Patents: 180.07864 Da
Monoisotopic Mass: 1.9
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]+	181.085916	136.4
[M+Na]+	203.067858	144.4
[M-H]-	179.071364	140.4
[M+NH4]+	198.112463	156.7
[M+K]+	219.041798	143.8
[M+H-H2O]+	163.075900	130.7
[M+HCOO]-	225.076841	160.7
[M+CH3COO]-	239.092491	180.8
[M+Na-2H]-	201.053306	142.3
[M]+	180.07809142	140.1
[M]-	180.07918858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe