CID 13050

Ethyl mandelate

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3

InChIKey

SAXHIDRUJXPDOD-UHFFFAOYSA-N

Compound name

ethyl 2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 15
References: 926
Patents: 180.07864 Da
Monoisotopic Mass: 1.5
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]+	181.085916	138.2
[M+Na]+	203.067858	144.5
[M-H]-	179.071364	140.4
[M+NH4]+	198.112463	157.3
[M+K]+	219.041798	143.4
[M+H-H2O]+	163.075900	132.5
[M+HCOO]-	225.076841	159.9
[M+CH3COO]-	239.092491	177.9
[M+Na-2H]-	201.053306	142.9
[M]+	180.07809142	138.9
[M]-	180.07918858	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe