CID 40428253

(s)-3-benzyloxy-2-hydroxypropionic acid methyl ester

Structural Information

Molecular Formula

C₁₁H₁₄O₄

SMILES

COC(=O)[C@H](COCC1=CC=CC=C1)O

InChI

InChI=1S/C11H14O4/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-/m0/s1

InChIKey

ACBWWWIGOQIBMS-JTQLQIEISA-N

Compound name

methyl (2S)-2-hydroxy-3-phenylmethoxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 210.0892 Da
Monoisotopic Mass: 0.8
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]+	211.096476	145.8
[M+Na]+	233.078418	151.6
[M-H]-	209.081924	147.7
[M+NH4]+	228.123023	163.6
[M+K]+	249.052358	150.8
[M+H-H2O]+	193.086460	139.6
[M+HCOO]-	255.087401	167.3
[M+CH3COO]-	269.103051	183.0
[M+Na-2H]-	231.063866	150.0
[M]+	210.08865142	148.3
[M]-	210.08974858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe