CID 78066

Methyl mandelate

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

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

InChI

InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3

InChIKey

ITATYELQCJRCCK-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 41
References: 2236
Patents: 166.06299 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]+	167.070266	133.5
[M+Na]+	189.052208	140.2
[M-H]-	165.055714	135.8
[M+NH4]+	184.096813	153.1
[M+K]+	205.026148	139.4
[M+H-H2O]+	149.060250	128.0
[M+HCOO]-	211.061191	155.5
[M+CH3COO]-	225.076841	174.9
[M+Na-2H]-	187.037656	138.7
[M]+	166.06244142	133.8
[M]-	166.06353858	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe