CID 81359

Benzyl levulinate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC(=O)CCC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C12H14O3/c1-10(13)7-8-12(14)15-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3

InChIKey

KWQUVANYFZOCEA-UHFFFAOYSA-N

Compound name

benzyl 4-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 117
Patents: 206.0943 Da
Monoisotopic Mass: 1.2
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]+	207.10158	145.5
[M+Na]+	229.08352	151.7
[M-H]-	205.08702	148.8
[M+NH4]+	224.12812	164.2
[M+K]+	245.05746	150.4
[M+H-H2O]+	189.09156	139.2
[M+HCOO]-	251.09250	168.2
[M+CH3COO]-	265.10815	185.7
[M+Na-2H]-	227.06897	149.7
[M]+	206.09375	148.1
[M]-	206.09485	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe