CID 348644

3-allyl-4-methoxybenzoic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

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

InChI

InChI=1S/C11H12O3/c1-3-4-8-7-9(11(12)13)5-6-10(8)14-2/h3,5-7H,1,4H2,2H3,(H,12,13)

InChIKey

LGIGQNDSEONVRB-UHFFFAOYSA-N

Compound name

4-methoxy-3-prop-2-enylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 192.07864 Da
Monoisotopic Mass: 2.5
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]+	193.08592	141.0
[M+Na]+	215.06786	153.2
[M+NH4]+	210.11246	148.2
[M+K]+	231.04180	147.5
[M-H]-	191.07136	141.7
[M+Na-2H]-	213.05331	146.3
[M]+	192.07809	142.8
[M]-	192.07919	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe