CID 76613

3-(4-methoxybenzoyl)propionic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

COC1=CC=C(C=C1)C(=O)CCC(=O)O

InChI

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

InChIKey

OMTDIBZSUZNVJK-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 428
Patents: 208.07356 Da
Monoisotopic Mass: 1.4
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	144.4
[M+Na]+	231.06278	155.3
[M+NH4]+	226.10738	150.8
[M+K]+	247.03672	150.8
[M-H]-	207.06628	144.2
[M+Na-2H]-	229.04823	149.0
[M]+	208.07301	145.6
[M]-	208.07411	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe