CID 21643898

3-methoxy-2-phenyl-propanoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

COCC(C1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C10H12O3/c1-13-7-9(10(11)12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)

InChIKey

CNMVVFOIHOUCQW-UHFFFAOYSA-N

Compound name

3-methoxy-2-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 180.07864 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]+	181.08592	138.0
[M+Na]+	203.06786	144.2
[M-H]-	179.07136	140.1
[M+NH4]+	198.11246	157.0
[M+K]+	219.04180	143.1
[M+H-H2O]+	163.07590	132.2
[M+HCOO]-	225.07684	159.6
[M+CH3COO]-	239.09249	178.6
[M+Na-2H]-	201.05331	142.7
[M]+	180.07809	138.7
[M]-	180.07919	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe