CID 191234

(2s)-2-amino-4-phenoxybutanoic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

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

InChI

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

InChIKey

OZTJTXTWPFGIHY-VIFPVBQESA-N

Compound name

(2S)-2-amino-4-phenoxybutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 34
Patents: 195.08954 Da
Monoisotopic Mass: -1.3
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]+	196.09682	142.6
[M+Na]+	218.07876	147.8
[M-H]-	194.08226	144.0
[M+NH4]+	213.12336	160.2
[M+K]+	234.05270	146.3
[M+H-H2O]+	178.08680	136.2
[M+HCOO]-	240.08774	164.5
[M+CH3COO]-	254.10339	182.9
[M+Na-2H]-	216.06421	146.4
[M]+	195.08899	141.5
[M]-	195.09009	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe