CID 248480

2-phenyllevulinic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

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

InChI

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

InChIKey

VUGQILCTHFEHDB-UHFFFAOYSA-N

Compound name

4-oxo-2-phenylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 192.07864 Da
Monoisotopic Mass: 1.1
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]+	193.085916	141.2
[M+Na]+	215.067858	147.0
[M-H]-	191.071364	143.3
[M+NH4]+	210.112463	159.6
[M+K]+	231.041798	145.6
[M+H-H2O]+	175.075900	135.4
[M+HCOO]-	237.076841	161.7
[M+CH3COO]-	251.092491	181.6
[M+Na-2H]-	213.053306	144.1
[M]+	192.07809142	141.0
[M]-	192.07918858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe