CID 39096

Mandelic acid, 2-pyridylmethyl ester, acetate, hydrochloride

Structural Information

Molecular Formula

C₁₆H₁₅NO₄

SMILES

CC(=O)OC(C1=CC=CC=C1)C(=O)OCC2=CC=CC=N2

InChI

InChI=1S/C16H15NO4/c1-12(18)21-15(13-7-3-2-4-8-13)16(19)20-11-14-9-5-6-10-17-14/h2-10,15H,11H2,1H3

InChIKey

CTAKZEHWHWZHPC-UHFFFAOYSA-N

Compound name

pyridin-2-ylmethyl 2-acetyloxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.1001 Da
Monoisotopic Mass: 2.2
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]+	286.107376	164.6
[M+Na]+	308.089318	169.8
[M-H]-	284.092824	169.4
[M+NH4]+	303.133923	177.9
[M+K]+	324.063258	167.9
[M+H-H2O]+	268.097360	155.6
[M+HCOO]-	330.098301	185.2
[M+CH3COO]-	344.113951	198.4
[M+Na-2H]-	306.074766	168.2
[M]+	285.09955142	167.1
[M]-	285.10064858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.