CID 70652

1080-06-4

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

COC(=O)[C@H](CC1=CC=C(C=C1)O)N

InChI

InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1

InChIKey

MWZPENIJLUWBSY-VIFPVBQESA-N

Compound name

methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 61
References: 4526
Patents: 195.08954 Da
Monoisotopic Mass: 0.3
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	142.4
[M+Na]+	218.078758	148.8
[M-H]-	194.082264	144.4
[M+NH4]+	213.123363	160.6
[M+K]+	234.052698	147.3
[M+H-H2O]+	178.086800	136.4
[M+HCOO]-	240.087741	164.4
[M+CH3COO]-	254.103391	183.5
[M+Na-2H]-	216.064206	145.6
[M]+	195.08899142	141.7
[M]-	195.09008858	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe