CID 14523462

133153-66-9

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

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

InChI

InChI=1S/C10H13NO3/c11-6-9(12)10(13)14-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7,11H2/t9-/m0/s1

InChIKey

LNPVLXNEAYADKT-VIFPVBQESA-N

Compound name

benzyl (2S)-3-amino-2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 195.08954 Da
Monoisotopic Mass: 0.1
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]+	196.096816	142.8
[M+Na]+	218.078758	148.2
[M-H]-	194.082264	144.3
[M+NH4]+	213.123363	160.6
[M+K]+	234.052698	146.7
[M+H-H2O]+	178.086800	136.5
[M+HCOO]-	240.087741	164.8
[M+CH3COO]-	254.103391	182.3
[M+Na-2H]-	216.064206	146.6
[M]+	195.08899142	141.6
[M]-	195.09008858	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe