CID 66343

3-(2,5-dimethoxyphenyl)propionic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₄

SMILES

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

InChI

InChI=1S/C11H14O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13)

InChIKey

JENQUCZZZGYHRW-UHFFFAOYSA-N

Compound name

3-(2,5-dimethoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 140
Patents: 210.0892 Da
Monoisotopic Mass: 1.7
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]+	211.096476	143.8
[M+Na]+	233.078418	151.7
[M-H]-	209.081924	146.4
[M+NH4]+	228.123023	162.3
[M+K]+	249.052358	150.5
[M+H-H2O]+	193.086460	138.0
[M+HCOO]-	255.087401	166.3
[M+CH3COO]-	269.103051	185.2
[M+Na-2H]-	231.063866	148.0
[M]+	210.08865142	147.9
[M]-	210.08974858	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe