CID 85668

Butyl mandelate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

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

InChI

InChI=1S/C12H16O3/c1-2-3-9-15-12(14)11(13)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3

InChIKey

QLVXFMSPNHAPMO-UHFFFAOYSA-N

Compound name

butyl 2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 208.10994 Da
Monoisotopic Mass: 2.4
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]+	209.117216	147.6
[M+Na]+	231.099158	153.1
[M-H]-	207.102664	149.4
[M+NH4]+	226.143763	165.6
[M+K]+	247.073098	151.5
[M+H-H2O]+	191.107200	141.5
[M+HCOO]-	253.108141	168.6
[M+CH3COO]-	267.123791	183.9
[M+Na-2H]-	229.084606	151.2
[M]+	208.10939142	149.0
[M]-	208.11048858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe