CID 14817981

55502-61-9

Structural Information

Molecular Formula

C₁₂H₁₃NO₄

SMILES

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

InChI

InChI=1S/C12H13NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-4,6,9H,5H2,1-2H3,(H,14,15)

InChIKey

KKZDZTIKRNEPQG-UHFFFAOYSA-N

Compound name

2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 235.08446 Da
Monoisotopic Mass: 1.2
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]+	236.09174	150.0
[M+Na]+	258.07368	160.2
[M+NH4]+	253.11828	152.8
[M+K]+	274.04762	153.0
[M-H]-	234.07718	142.7
[M+Na-2H]-	256.05913	151.7
[M]+	235.08391	148.3
[M]-	235.08501	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe