CID 3708335

22511-06-4

Structural Information

Molecular Formula

C₁₁H₁₀O₄

SMILES

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

InChI

InChI=1S/C11H10O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,1-2H3,(H,12,13)

InChIKey

NFYMTYGXJXAZEG-UHFFFAOYSA-N

Compound name

3-(3,4-dimethoxyphenyl)prop-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 206.0579 Da
Monoisotopic Mass: 1.6
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]+	207.06518	141.6
[M+Na]+	229.04712	153.1
[M+NH4]+	224.09172	144.9
[M+K]+	245.02106	145.3
[M-H]-	205.05062	134.0
[M+Na-2H]-	227.03257	143.8
[M]+	206.05735	140.1
[M]-	206.05845	140.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.