CID 244162

4619-20-9

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC1=CC=C(C=C1)C(=O)CCC(=O)O

InChI

InChI=1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)

InChIKey

OEEUWZITKKSXAZ-UHFFFAOYSA-N

Compound name

4-(4-methylphenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 422
Patents: 192.07864 Da
Monoisotopic Mass: 1.9
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]+	193.08592	140.3
[M+Na]+	215.06786	147.3
[M-H]-	191.07136	142.7
[M+NH4]+	210.11246	159.1
[M+K]+	231.04180	145.4
[M+H-H2O]+	175.07590	134.7
[M+HCOO]-	237.07684	161.8
[M+CH3COO]-	251.09249	181.9
[M+Na-2H]-	213.05331	143.8
[M]+	192.07809	141.1
[M]-	192.07919	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe