CID 22716688

151937-09-6

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

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

InChIKey

AEPLPTIERJSGES-UHFFFAOYSA-N

Compound name

3-(4-methoxycarbonylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 208.07356 Da
Monoisotopic Mass: 2.1
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]+	209.08084	144.5
[M+Na]+	231.06278	155.5
[M+NH4]+	226.10738	151.0
[M+K]+	247.03672	151.0
[M-H]-	207.06628	144.4
[M+Na-2H]-	229.04823	149.2
[M]+	208.07301	145.7
[M]-	208.07411	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe