CID 39104

Mandelic acid, 2-pyridylmethyl ester, hydrochloride

Structural Information

Molecular Formula

C₁₄H₁₃NO₃

SMILES

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

InChI

InChI=1S/C14H13NO3/c16-13(11-6-2-1-3-7-11)14(17)18-10-12-8-4-5-9-15-12/h1-9,13,16H,10H2

InChIKey

WHFVXRTWLCHMJO-UHFFFAOYSA-N

Compound name

pyridin-2-ylmethyl 2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.08954 Da
Monoisotopic Mass: 1.6
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]+	244.096816	153.8
[M+Na]+	266.078758	159.5
[M-H]-	242.082264	157.5
[M+NH4]+	261.123363	168.4
[M+K]+	282.052698	156.6
[M+H-H2O]+	226.086800	145.5
[M+HCOO]-	288.087741	174.2
[M+CH3COO]-	302.103391	188.4
[M+Na-2H]-	264.064206	159.1
[M]+	243.08899142	153.7
[M]-	243.09008858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.