CID 84681

14897-78-0

Structural Information

Molecular Formula

C₁₁H₁₄O₅

SMILES

COC1=CC(=CC(=C1O)OC)CCC(=O)O

InChI

InChI=1S/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h5-6,14H,3-4H2,1-2H3,(H,12,13)

InChIKey

BPPVOXVSMSXBEI-UHFFFAOYSA-N

Compound name

3-(4-hydroxy-3,5-dimethoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 95
Patents: 226.08412 Da
Monoisotopic Mass: 1.3
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]+	227.091396	146.5
[M+Na]+	249.073338	154.7
[M-H]-	225.076844	148.1
[M+NH4]+	244.117943	163.8
[M+K]+	265.047278	153.3
[M+H-H2O]+	209.081380	140.9
[M+HCOO]-	271.082321	167.7
[M+CH3COO]-	285.097971	186.1
[M+Na-2H]-	247.058786	149.5
[M]+	226.08357142	150.5
[M]-	226.08466858	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe