CID 10035947

111376-50-2

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

COC(=O)C1=CC=CC(=C1)CCC(=O)O

InChI

InChI=1S/C11H12O4/c1-15-11(14)9-4-2-3-8(7-9)5-6-10(12)13/h2-4,7H,5-6H2,1H3,(H,12,13)

InChIKey

OFPPVELHHQODQJ-UHFFFAOYSA-N

Compound name

3-(3-methoxycarbonylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 208.07356 Da
Monoisotopic Mass: 2.2
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]+	209.080836	143.5
[M+Na]+	231.062778	150.5
[M-H]-	207.066284	145.9
[M+NH4]+	226.107383	161.6
[M+K]+	247.036718	149.1
[M+H-H2O]+	191.070820	137.6
[M+HCOO]-	253.071761	165.2
[M+CH3COO]-	267.087411	183.3
[M+Na-2H]-	229.048226	147.0
[M]+	208.07301142	145.7
[M]-	208.07410858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe